From 12b1ea6a0804ca0a1a9f5d5f7f1cf2d3b2ceff18 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Wed, 5 Feb 2025 15:57:49 +0100 Subject: [PATCH] Change plain PubChem number to corresponding CID and fix some compound info, update legacy.blacklist --- BGC_Munich/MSBNK-BGC_Munich-RP001001.txt | 16 ++-- BGC_Munich/MSBNK-BGC_Munich-RP001002.txt | 16 ++-- BGC_Munich/MSBNK-BGC_Munich-RP001003.txt | 16 ++-- BGC_Munich/MSBNK-BGC_Munich-RP001011.txt | 16 ++-- Eawag/MSBNK-Eawag-EQ320501.txt | 1 - Eawag/MSBNK-Eawag-EQ320502.txt | 1 - Eawag/MSBNK-Eawag-EQ320503.txt | 1 - Eawag/MSBNK-Eawag-EQ320504.txt | 1 - Eawag/MSBNK-Eawag-EQ320505.txt | 1 - Eawag/MSBNK-Eawag-EQ320506.txt | 1 - Eawag/MSBNK-Eawag-EQ320507.txt | 1 - Eawag/MSBNK-Eawag-EQ320508.txt | 1 - Eawag/MSBNK-Eawag-EQ320509.txt | 1 - Eawag/MSBNK-Eawag-EQ320551.txt | 1 - Eawag/MSBNK-Eawag-EQ320552.txt | 1 - Eawag/MSBNK-Eawag-EQ320553.txt | 1 - Eawag/MSBNK-Eawag-EQ320554.txt | 1 - Eawag/MSBNK-Eawag-EQ320555.txt | 1 - Eawag/MSBNK-Eawag-EQ320556.txt | 1 - Eawag/MSBNK-Eawag-EQ320557.txt | 1 - Eawag/MSBNK-Eawag-EQ320558.txt | 1 - Eawag/MSBNK-Eawag-EQ320559.txt | 1 - Fiocruz/MSBNK-Fiocruz-FIO00544.txt | 8 +- Fiocruz/MSBNK-Fiocruz-FIO00545.txt | 8 +- Fiocruz/MSBNK-Fiocruz-FIO00546.txt | 8 +- Fiocruz/MSBNK-Fiocruz-FIO00547.txt | 8 +- Fiocruz/MSBNK-Fiocruz-FIO00548.txt | 8 +- Fiocruz/MSBNK-Fiocruz-FIO00549.txt | 8 +- Fiocruz/MSBNK-Fiocruz-FIO00550.txt | 8 +- Fiocruz/MSBNK-Fiocruz-FIO00551.txt | 8 +- Fiocruz/MSBNK-Fiocruz-FIO00552.txt | 8 +- Fiocruz/MSBNK-Fiocruz-FIO00558.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00559.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00560.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00561.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00562.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00563.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00564.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00565.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00566.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00567.txt | 2 +- .../MSBNK-GL_Sciences_Inc-GLS00027.txt | 2 +- .../MSBNK-GL_Sciences_Inc-GLS00036.txt | 2 +- .../MSBNK-GL_Sciences_Inc-GLS00037.txt | 2 +- .../MSBNK-GL_Sciences_Inc-GLS00088.txt | 2 +- .../MSBNK-GL_Sciences_Inc-GLS00089.txt | 2 +- IPB_Halle/MSBNK-IPB_Halle-PB000403.txt | 8 +- IPB_Halle/MSBNK-IPB_Halle-PB000404.txt | 8 +- IPB_Halle/MSBNK-IPB_Halle-PB000405.txt | 8 +- IPB_Halle/MSBNK-IPB_Halle-PB000406.txt | 8 +- Kazusa/MSBNK-Kazusa-KZ000022.txt | 2 +- Kazusa/MSBNK-Kazusa-KZ000027.txt | 6 +- Kazusa/MSBNK-Kazusa-KZ000094.txt | 6 +- Kazusa/MSBNK-Kazusa-KZ000134.txt | 2 +- Kazusa/MSBNK-Kazusa-KZ000135.txt | 2 +- Kazusa/MSBNK-Kazusa-KZ000189.txt | 2 +- Kazusa/MSBNK-Kazusa-KZ000190.txt | 2 +- Kazusa/MSBNK-Kazusa-KZ000191.txt | 2 +- Kazusa/MSBNK-Kazusa-KZ000213.txt | 6 +- Kazusa/MSBNK-Kazusa-KZ000239.txt | 2 +- Kazusa/MSBNK-Kazusa-KZ000242.txt | 4 +- Kazusa/MSBNK-Kazusa-KZ000243.txt | 4 +- Keio_Univ/MSBNK-Keio_Univ-KO000744.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO001018.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO001019.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO001020.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO001021.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO001022.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO001492.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO001493.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO001494.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO001495.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO001496.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO001877.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO001878.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO001879.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO001880.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO001895.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO001896.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO001897.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO001898.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO003098.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003099.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003100.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003101.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003102.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003257.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003258.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003259.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003260.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003261.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003262.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003263.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003264.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003265.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003266.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO003367.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO003368.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO003369.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO003370.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO003371.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO003562.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO003563.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO003564.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO003565.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO003566.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO004087.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO004088.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO004089.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO004090.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO004091.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO004102.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO004103.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO004104.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO004105.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO004106.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO008994.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO008995.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO008996.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO008997.txt | 8 +- Keio_Univ/MSBNK-Keio_Univ-KO009014.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO009015.txt | 6 +- Keio_Univ/MSBNK-Keio_Univ-KO009051.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO009052.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO009053.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO009054.txt | 3 +- Keio_Univ/MSBNK-Keio_Univ-KO009055.txt | 3 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000118.txt | 4 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000120.txt | 4 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000144.txt | 9 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000156.txt | 4 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000170.txt | 2 +- ...SBNK-MPI_for_Chemical_Ecology-CE000408.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000409.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000410.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000411.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000412.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000413.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000414.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000415.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000416.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000417.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000418.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000419.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000420.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000421.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000422.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000423.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000424.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000425.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000426.txt | 8 +- ...SBNK-MPI_for_Chemical_Ecology-CE000427.txt | 8 +- Metabolon/MSBNK-Metabolon-MT000105.txt | 2 +- Metabolon/MSBNK-Metabolon-MT000111.txt | 4 +- NAIST/MSBNK-NAIST-KNA00029.txt | 2 +- NAIST/MSBNK-NAIST-KNA00030.txt | 2 +- NAIST/MSBNK-NAIST-KNA00252.txt | 2 +- NAIST/MSBNK-NAIST-KNA00253.txt | 2 +- NAIST/MSBNK-NAIST-KNA00254.txt | 2 +- NAIST/MSBNK-NAIST-KNA00255.txt | 2 +- NAIST/MSBNK-NAIST-KNA00648.txt | 2 +- NAIST/MSBNK-NAIST-KNA00649.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00057.txt | 3 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00112.txt | 6 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00156.txt | 4 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00157.txt | 4 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00163.txt | 6 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00164.txt | 6 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00165.txt | 6 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00166.txt | 6 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00205.txt | 6 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00212.txt | 8 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00213.txt | 8 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00231.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00232.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00235.txt | 4 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00236.txt | 4 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00331.txt | 6 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00342.txt | 6 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00343.txt | 6 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00396.txt | 4 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00397.txt | 4 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00423.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00452.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010044.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010045.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010069.txt | 8 +- RIKEN/MSBNK-RIKEN-PR010071.txt | 4 +- RIKEN/MSBNK-RIKEN-PR010072.txt | 4 +- RIKEN/MSBNK-RIKEN-PR010096.txt | 8 +- RIKEN/MSBNK-RIKEN-PR010121.txt | 8 +- RIKEN/MSBNK-RIKEN-PR010145.txt | 6 +- RIKEN/MSBNK-RIKEN-PR010205.txt | 3 +- RIKEN/MSBNK-RIKEN-PR030017.txt | 8 +- RIKEN/MSBNK-RIKEN-PR100061.txt | 1 - RIKEN/MSBNK-RIKEN-PR100062.txt | 1 - RIKEN/MSBNK-RIKEN-PR100069.txt | 8 +- RIKEN/MSBNK-RIKEN-PR100070.txt | 8 +- RIKEN/MSBNK-RIKEN-PR100128.txt | 10 +- RIKEN/MSBNK-RIKEN-PR100129.txt | 10 +- RIKEN/MSBNK-RIKEN-PR100175.txt | 8 +- RIKEN/MSBNK-RIKEN-PR100315.txt | 2 +- RIKEN/MSBNK-RIKEN-PR100490.txt | 6 +- RIKEN/MSBNK-RIKEN-PR100517.txt | 8 +- RIKEN/MSBNK-RIKEN-PR100543.txt | 10 +- RIKEN/MSBNK-RIKEN-PR100553.txt | 2 +- RIKEN/MSBNK-RIKEN-PR100587.txt | 8 +- RIKEN/MSBNK-RIKEN-PR100589.txt | 4 +- RIKEN/MSBNK-RIKEN-PR100706.txt | 4 +- RIKEN/MSBNK-RIKEN-PR100747.txt | 2 +- RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-CB000274.txt | 10 +- RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02073.txt | 10 +- RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02074.txt | 10 +- RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02075.txt | 10 +- RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02076.txt | 10 +- .../MSBNK-RIKEN_ReSpect-PS010601.txt | 1 - .../MSBNK-RIKEN_ReSpect-PS010602.txt | 1 - .../MSBNK-RIKEN_ReSpect-PS010603.txt | 1 - .../MSBNK-RIKEN_ReSpect-PS012501.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS012502.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS012503.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS012504.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS020301.txt | 10 +- .../MSBNK-RIKEN_ReSpect-PS020302.txt | 10 +- .../MSBNK-RIKEN_ReSpect-PS020303.txt | 10 +- .../MSBNK-RIKEN_ReSpect-PS020304.txt | 10 +- .../MSBNK-RIKEN_ReSpect-PS020305.txt | 10 +- .../MSBNK-RIKEN_ReSpect-PS028901.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PS028902.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PS028903.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PS029501.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS029502.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS029503.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS029505.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS029506.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS054801.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS054802.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS054803.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS054804.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS054805.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS054807.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS054808.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PS069501.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PS069502.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PS069503.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PT101250.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PT101253.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PT102030.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PT102033.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PT102890.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PT106950.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PT201250.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PT202030.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PT202240.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PT202890.txt | 6 +- .../MSBNK-RIKEN_ReSpect-PT202950.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PT205480.txt | 8 +- .../MSBNK-RIKEN_ReSpect-PT206950.txt | 6 +- .../MSBNK-Washington_State_Univ-BML00065.txt | 10 +- .../MSBNK-Washington_State_Univ-BML00072.txt | 10 +- .../MSBNK-Washington_State_Univ-BML00079.txt | 10 +- .../MSBNK-Washington_State_Univ-BML00086.txt | 10 +- .../MSBNK-Washington_State_Univ-BML00090.txt | 10 +- .../MSBNK-Washington_State_Univ-BML00094.txt | 10 +- .../MSBNK-Washington_State_Univ-BML81350.txt | 10 +- .../MSBNK-Washington_State_Univ-BML81351.txt | 10 +- .../MSBNK-Washington_State_Univ-BML81352.txt | 10 +- .../MSBNK-Washington_State_Univ-BML81353.txt | 10 +- Waters/MSBNK-Waters-WA001382.txt | 2 +- Waters/MSBNK-Waters-WA001383.txt | 2 +- Waters/MSBNK-Waters-WA001384.txt | 2 +- Waters/MSBNK-Waters-WA001385.txt | 2 +- Waters/MSBNK-Waters-WA001386.txt | 2 +- Waters/MSBNK-Waters-WA001387.txt | 2 +- legacy.blacklist | 91 ------------------- 276 files changed, 751 insertions(+), 886 deletions(-) diff --git a/BGC_Munich/MSBNK-BGC_Munich-RP001001.txt b/BGC_Munich/MSBNK-BGC_Munich-RP001001.txt index 450c68977b1..cd0c97f132c 100644 --- a/BGC_Munich/MSBNK-BGC_Munich-RP001001.txt +++ b/BGC_Munich/MSBNK-BGC_Munich-RP001001.txt @@ -12,15 +12,15 @@ CH$NAME: (2R,3S)-2-azaniumyl-3-hydroxybutanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H]([C@H](C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 -CH$LINK: CAS 80-68-2 -CH$LINK: CHEBI CHEBI:57757 -CH$LINK: KEGG C00820 -CH$LINK: PUBCHEM CID:69435 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-STHAYSLISA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: CAS 72-19-5 +CH$LINK: CHEBI CHEBI:16857 +CH$LINK: KEGG C00188 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: CHEMSPIDER 62643 -CH$LINK: COMPTOX DTXSID70859087 +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BGC_Munich/MSBNK-BGC_Munich-RP001002.txt b/BGC_Munich/MSBNK-BGC_Munich-RP001002.txt index 150dff55253..e10c366ca31 100644 --- a/BGC_Munich/MSBNK-BGC_Munich-RP001002.txt +++ b/BGC_Munich/MSBNK-BGC_Munich-RP001002.txt @@ -12,15 +12,15 @@ CH$NAME: (2R,3S)-2-azaniumyl-3-hydroxybutanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H]([C@H](C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 -CH$LINK: CAS 80-68-2 -CH$LINK: CHEBI CHEBI:57757 -CH$LINK: KEGG C00820 -CH$LINK: PUBCHEM CID:69435 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-STHAYSLISA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: CAS 72-19-5 +CH$LINK: CHEBI CHEBI:16857 +CH$LINK: KEGG C00188 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: CHEMSPIDER 62643 -CH$LINK: COMPTOX DTXSID70859087 +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BGC_Munich/MSBNK-BGC_Munich-RP001003.txt b/BGC_Munich/MSBNK-BGC_Munich-RP001003.txt index 871dc628724..74a8fe92e82 100644 --- a/BGC_Munich/MSBNK-BGC_Munich-RP001003.txt +++ b/BGC_Munich/MSBNK-BGC_Munich-RP001003.txt @@ -12,15 +12,15 @@ CH$NAME: (2R,3S)-2-azaniumyl-3-hydroxybutanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H]([C@H](C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 -CH$LINK: CAS 80-68-2 -CH$LINK: CHEBI CHEBI:57757 -CH$LINK: KEGG C00820 -CH$LINK: PUBCHEM CID:69435 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-STHAYSLISA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: CAS 72-19-5 +CH$LINK: CHEBI CHEBI:16857 +CH$LINK: KEGG C00188 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: CHEMSPIDER 62643 -CH$LINK: COMPTOX DTXSID70859087 +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BGC_Munich/MSBNK-BGC_Munich-RP001011.txt b/BGC_Munich/MSBNK-BGC_Munich-RP001011.txt index d47c1b44ecf..f7fe3c19a22 100644 --- a/BGC_Munich/MSBNK-BGC_Munich-RP001011.txt +++ b/BGC_Munich/MSBNK-BGC_Munich-RP001011.txt @@ -12,15 +12,15 @@ CH$NAME: (2R,3S)-2-azaniumyl-3-hydroxybutanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H]([C@H](C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 -CH$LINK: CAS 80-68-2 -CH$LINK: CHEBI CHEBI:57757 -CH$LINK: KEGG C00820 -CH$LINK: PUBCHEM CID:69435 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-STHAYSLISA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: CAS 72-19-5 +CH$LINK: CHEBI CHEBI:16857 +CH$LINK: KEGG C00188 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: CHEMSPIDER 62643 -CH$LINK: COMPTOX DTXSID70859087 +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EQ320501.txt b/Eawag/MSBNK-Eawag-EQ320501.txt index d7d1d2b430b..b30f41b71f5 100644 --- a/Eawag/MSBNK-Eawag-EQ320501.txt +++ b/Eawag/MSBNK-Eawag-EQ320501.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320502.txt b/Eawag/MSBNK-Eawag-EQ320502.txt index 1f9568cc05c..1c430447064 100644 --- a/Eawag/MSBNK-Eawag-EQ320502.txt +++ b/Eawag/MSBNK-Eawag-EQ320502.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320503.txt b/Eawag/MSBNK-Eawag-EQ320503.txt index aece304acb4..b8061371af2 100644 --- a/Eawag/MSBNK-Eawag-EQ320503.txt +++ b/Eawag/MSBNK-Eawag-EQ320503.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320504.txt b/Eawag/MSBNK-Eawag-EQ320504.txt index 54114a7004f..308c29ba619 100644 --- a/Eawag/MSBNK-Eawag-EQ320504.txt +++ b/Eawag/MSBNK-Eawag-EQ320504.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320505.txt b/Eawag/MSBNK-Eawag-EQ320505.txt index e365e92bea1..56e466fc2e6 100644 --- a/Eawag/MSBNK-Eawag-EQ320505.txt +++ b/Eawag/MSBNK-Eawag-EQ320505.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320506.txt b/Eawag/MSBNK-Eawag-EQ320506.txt index b76868e9e94..6c33a6a7555 100644 --- a/Eawag/MSBNK-Eawag-EQ320506.txt +++ b/Eawag/MSBNK-Eawag-EQ320506.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320507.txt b/Eawag/MSBNK-Eawag-EQ320507.txt index 22b6c667819..933eb7883a0 100644 --- a/Eawag/MSBNK-Eawag-EQ320507.txt +++ b/Eawag/MSBNK-Eawag-EQ320507.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320508.txt b/Eawag/MSBNK-Eawag-EQ320508.txt index 149d9cac77d..63e6379ed04 100644 --- a/Eawag/MSBNK-Eawag-EQ320508.txt +++ b/Eawag/MSBNK-Eawag-EQ320508.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320509.txt b/Eawag/MSBNK-Eawag-EQ320509.txt index 4b2efdb582a..d30a9929227 100644 --- a/Eawag/MSBNK-Eawag-EQ320509.txt +++ b/Eawag/MSBNK-Eawag-EQ320509.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320551.txt b/Eawag/MSBNK-Eawag-EQ320551.txt index b0909b7cb1f..68e6c56ad5a 100644 --- a/Eawag/MSBNK-Eawag-EQ320551.txt +++ b/Eawag/MSBNK-Eawag-EQ320551.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320552.txt b/Eawag/MSBNK-Eawag-EQ320552.txt index ba0bb156c1a..67bd120dca3 100644 --- a/Eawag/MSBNK-Eawag-EQ320552.txt +++ b/Eawag/MSBNK-Eawag-EQ320552.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320553.txt b/Eawag/MSBNK-Eawag-EQ320553.txt index 7d57c62318f..b9179fb3483 100644 --- a/Eawag/MSBNK-Eawag-EQ320553.txt +++ b/Eawag/MSBNK-Eawag-EQ320553.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320554.txt b/Eawag/MSBNK-Eawag-EQ320554.txt index e8e5f3139e0..09236479d70 100644 --- a/Eawag/MSBNK-Eawag-EQ320554.txt +++ b/Eawag/MSBNK-Eawag-EQ320554.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320555.txt b/Eawag/MSBNK-Eawag-EQ320555.txt index ccc74887119..b71fdf74b4f 100644 --- a/Eawag/MSBNK-Eawag-EQ320555.txt +++ b/Eawag/MSBNK-Eawag-EQ320555.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320556.txt b/Eawag/MSBNK-Eawag-EQ320556.txt index b8e3e699f61..2714b601dd4 100644 --- a/Eawag/MSBNK-Eawag-EQ320556.txt +++ b/Eawag/MSBNK-Eawag-EQ320556.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320557.txt b/Eawag/MSBNK-Eawag-EQ320557.txt index 2f5675a4dfb..56e51db2013 100644 --- a/Eawag/MSBNK-Eawag-EQ320557.txt +++ b/Eawag/MSBNK-Eawag-EQ320557.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320558.txt b/Eawag/MSBNK-Eawag-EQ320558.txt index 28d2badb320..a1a8af47f8a 100644 --- a/Eawag/MSBNK-Eawag-EQ320558.txt +++ b/Eawag/MSBNK-Eawag-EQ320558.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Eawag/MSBNK-Eawag-EQ320559.txt b/Eawag/MSBNK-Eawag-EQ320559.txt index 49bb84088aa..af32ee2dc49 100644 --- a/Eawag/MSBNK-Eawag-EQ320559.txt +++ b/Eawag/MSBNK-Eawag-EQ320559.txt @@ -18,7 +18,6 @@ CH$LINK: CAS 10118-90-8 CH$LINK: CHEBI CHEBI:50694 CH$LINK: KEGG C07225 CH$LINK: LIPIDMAPS LMPK07000002 -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: CHEMSPIDER 16735907 CH$LINK: COMPTOX DTXSID1045033 diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00544.txt b/Fiocruz/MSBNK-Fiocruz-FIO00544.txt index df7b40707ce..06e58ab20fd 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00544.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00544.txt @@ -9,12 +9,12 @@ CH$NAME: Cochlioquinone A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C30H44O8 CH$EXACT_MASS: 532.30362 -CH$SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O -CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +CH$SMILES: CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C +CH$IUPAC: InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1 CH$LINK: CAS 32450-25-2 CH$LINK: CHEMSPIDER 476820 -CH$LINK: PUBCHEM 547841 -CH$LINK: INCHIKEY MERDNJKHMKQNFC-PGCPQKQNSA-N +CH$LINK: PUBCHEM CID:161747 +CH$LINK: INCHIKEY UWSYUCZPPVXEKW-MHUJPXPPSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00545.txt b/Fiocruz/MSBNK-Fiocruz-FIO00545.txt index 2192c149f0e..fe504f2e47b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00545.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00545.txt @@ -9,12 +9,12 @@ CH$NAME: Cochlioquinone A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C30H44O8 CH$EXACT_MASS: 532.30362 -CH$SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O -CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +CH$SMILES: CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C +CH$IUPAC: InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1 CH$LINK: CAS 32450-25-2 CH$LINK: CHEMSPIDER 476820 -CH$LINK: PUBCHEM 547841 -CH$LINK: INCHIKEY MERDNJKHMKQNFC-PGCPQKQNSA-N +CH$LINK: PUBCHEM CID:161747 +CH$LINK: INCHIKEY UWSYUCZPPVXEKW-MHUJPXPPSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00546.txt b/Fiocruz/MSBNK-Fiocruz-FIO00546.txt index 865ce633eeb..436e4157714 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00546.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00546.txt @@ -9,12 +9,12 @@ CH$NAME: Cochlioquinone A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C30H44O8 CH$EXACT_MASS: 532.30362 -CH$SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O -CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +CH$SMILES: CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C +CH$IUPAC: InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1 CH$LINK: CAS 32450-25-2 CH$LINK: CHEMSPIDER 476820 -CH$LINK: PUBCHEM 547841 -CH$LINK: INCHIKEY MERDNJKHMKQNFC-PGCPQKQNSA-N +CH$LINK: PUBCHEM CID:161747 +CH$LINK: INCHIKEY UWSYUCZPPVXEKW-MHUJPXPPSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00547.txt b/Fiocruz/MSBNK-Fiocruz-FIO00547.txt index ad94ef1a623..e72a05066fc 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00547.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00547.txt @@ -9,12 +9,12 @@ CH$NAME: Cochlioquinone A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C30H44O8 CH$EXACT_MASS: 532.30362 -CH$SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O -CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +CH$SMILES: CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C +CH$IUPAC: InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1 CH$LINK: CAS 32450-25-2 CH$LINK: CHEMSPIDER 476820 -CH$LINK: PUBCHEM 547841 -CH$LINK: INCHIKEY MERDNJKHMKQNFC-PGCPQKQNSA-N +CH$LINK: PUBCHEM CID:161747 +CH$LINK: INCHIKEY UWSYUCZPPVXEKW-MHUJPXPPSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00548.txt b/Fiocruz/MSBNK-Fiocruz-FIO00548.txt index c251a51eac1..aca83a68007 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00548.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00548.txt @@ -9,12 +9,12 @@ CH$NAME: Cochlioquinone A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C30H44O8 CH$EXACT_MASS: 532.30362 -CH$SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O -CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +CH$SMILES: CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C +CH$IUPAC: InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1 CH$LINK: CAS 32450-25-2 CH$LINK: CHEMSPIDER 476820 -CH$LINK: PUBCHEM 547841 -CH$LINK: INCHIKEY MERDNJKHMKQNFC-PGCPQKQNSA-N +CH$LINK: PUBCHEM CID:161747 +CH$LINK: INCHIKEY UWSYUCZPPVXEKW-MHUJPXPPSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00549.txt b/Fiocruz/MSBNK-Fiocruz-FIO00549.txt index a1c9b4c7bf5..464298add5d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00549.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00549.txt @@ -9,12 +9,12 @@ CH$NAME: Cochlioquinone A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C30H44O8 CH$EXACT_MASS: 532.30362 -CH$SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O -CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +CH$SMILES: CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C +CH$IUPAC: InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1 CH$LINK: CAS 32450-25-2 CH$LINK: CHEMSPIDER 476820 -CH$LINK: PUBCHEM 547841 -CH$LINK: INCHIKEY MERDNJKHMKQNFC-PGCPQKQNSA-N +CH$LINK: PUBCHEM CID:161747 +CH$LINK: INCHIKEY UWSYUCZPPVXEKW-MHUJPXPPSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00550.txt b/Fiocruz/MSBNK-Fiocruz-FIO00550.txt index 36e46ac4fee..4e205f3e0ff 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00550.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00550.txt @@ -9,12 +9,12 @@ CH$NAME: Cochlioquinone A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C30H44O8 CH$EXACT_MASS: 532.30362 -CH$SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O -CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +CH$SMILES: CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C +CH$IUPAC: InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1 CH$LINK: CAS 32450-25-2 CH$LINK: CHEMSPIDER 476820 -CH$LINK: PUBCHEM 547841 -CH$LINK: INCHIKEY MERDNJKHMKQNFC-PGCPQKQNSA-N +CH$LINK: PUBCHEM CID:161747 +CH$LINK: INCHIKEY UWSYUCZPPVXEKW-MHUJPXPPSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00551.txt b/Fiocruz/MSBNK-Fiocruz-FIO00551.txt index cfc2d0aded6..19fdde2ee7e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00551.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00551.txt @@ -9,12 +9,12 @@ CH$NAME: Cochlioquinone A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C30H44O8 CH$EXACT_MASS: 532.30362 -CH$SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O -CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +CH$SMILES: CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C +CH$IUPAC: InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1 CH$LINK: CAS 32450-25-2 CH$LINK: CHEMSPIDER 476820 -CH$LINK: PUBCHEM 547841 -CH$LINK: INCHIKEY MERDNJKHMKQNFC-PGCPQKQNSA-N +CH$LINK: PUBCHEM CID:161747 +CH$LINK: INCHIKEY UWSYUCZPPVXEKW-MHUJPXPPSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00552.txt b/Fiocruz/MSBNK-Fiocruz-FIO00552.txt index fa1c8b41cdc..cf45ab0cf0a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00552.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00552.txt @@ -9,12 +9,12 @@ CH$NAME: Cochlioquinone A CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C30H44O8 CH$EXACT_MASS: 532.30362 -CH$SMILES: [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O -CH$IUPAC: InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +CH$SMILES: CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C +CH$IUPAC: InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1 CH$LINK: CAS 32450-25-2 CH$LINK: CHEMSPIDER 476820 -CH$LINK: PUBCHEM 547841 -CH$LINK: INCHIKEY MERDNJKHMKQNFC-PGCPQKQNSA-N +CH$LINK: PUBCHEM CID:161747 +CH$LINK: INCHIKEY UWSYUCZPPVXEKW-MHUJPXPPSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00558.txt b/Fiocruz/MSBNK-Fiocruz-FIO00558.txt index 9561c7766c8..ad8acc10c19 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00558.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00558.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 84-79-7 CH$LINK: KEGG C10366 CH$LINK: KNAPSACK C00002835 CH$LINK: NIKKAJI J4.900J -CH$LINK: PUBCHEM 12552 +CH$LINK: PUBCHEM CID:3884 CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6049430 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00559.txt b/Fiocruz/MSBNK-Fiocruz-FIO00559.txt index 908d836be9e..5e1f5891f13 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00559.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00559.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 84-79-7 CH$LINK: KEGG C10366 CH$LINK: KNAPSACK C00002835 CH$LINK: NIKKAJI J4.900J -CH$LINK: PUBCHEM 12552 +CH$LINK: PUBCHEM CID:3884 CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6049430 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00560.txt b/Fiocruz/MSBNK-Fiocruz-FIO00560.txt index f2d77ab9e24..b19e40049e0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00560.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00560.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 84-79-7 CH$LINK: KEGG C10366 CH$LINK: KNAPSACK C00002835 CH$LINK: NIKKAJI J4.900J -CH$LINK: PUBCHEM 12552 +CH$LINK: PUBCHEM CID:3884 CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6049430 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00561.txt b/Fiocruz/MSBNK-Fiocruz-FIO00561.txt index 63c9d8d49c6..3f3f625a453 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00561.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00561.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 84-79-7 CH$LINK: KEGG C10366 CH$LINK: KNAPSACK C00002835 CH$LINK: NIKKAJI J4.900J -CH$LINK: PUBCHEM 12552 +CH$LINK: PUBCHEM CID:3884 CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6049430 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00562.txt b/Fiocruz/MSBNK-Fiocruz-FIO00562.txt index a7dc9d3dcfb..1bd639c0484 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00562.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00562.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 84-79-7 CH$LINK: KEGG C10366 CH$LINK: KNAPSACK C00002835 CH$LINK: NIKKAJI J4.900J -CH$LINK: PUBCHEM 12552 +CH$LINK: PUBCHEM CID:3884 CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6049430 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00563.txt b/Fiocruz/MSBNK-Fiocruz-FIO00563.txt index 2260bf81fe5..c1f0321978a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00563.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00563.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 84-79-7 CH$LINK: KEGG C10366 CH$LINK: KNAPSACK C00002835 CH$LINK: NIKKAJI J4.900J -CH$LINK: PUBCHEM 12553 +CH$LINK: PUBCHEM CID:3884 CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6049430 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00564.txt b/Fiocruz/MSBNK-Fiocruz-FIO00564.txt index 9b0375723cc..79c35d5a8f0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00564.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00564.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 84-79-7 CH$LINK: KEGG C10366 CH$LINK: KNAPSACK C00002835 CH$LINK: NIKKAJI J4.900J -CH$LINK: PUBCHEM 12554 +CH$LINK: PUBCHEM CID:3884 CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6049430 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00565.txt b/Fiocruz/MSBNK-Fiocruz-FIO00565.txt index 0ce6b5d6abd..b18625a53a1 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00565.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00565.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 84-79-7 CH$LINK: KEGG C10366 CH$LINK: KNAPSACK C00002835 CH$LINK: NIKKAJI J4.900J -CH$LINK: PUBCHEM 12555 +CH$LINK: PUBCHEM CID:3884 CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6049430 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00566.txt b/Fiocruz/MSBNK-Fiocruz-FIO00566.txt index fb333fd7478..886636d5bbf 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00566.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00566.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 84-79-7 CH$LINK: KEGG C10366 CH$LINK: KNAPSACK C00002835 CH$LINK: NIKKAJI J4.900J -CH$LINK: PUBCHEM 12556 +CH$LINK: PUBCHEM CID:3884 CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6049430 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00567.txt b/Fiocruz/MSBNK-Fiocruz-FIO00567.txt index e80dde8534f..f867ee14d25 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00567.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00567.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 84-79-7 CH$LINK: KEGG C10366 CH$LINK: KNAPSACK C00002835 CH$LINK: NIKKAJI J4.900J -CH$LINK: PUBCHEM 12557 +CH$LINK: PUBCHEM CID:3884 CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6049430 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00027.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00027.txt index 3b3d1af1edd..c2441a4436d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00027.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00027.txt @@ -9,7 +9,7 @@ CH$NAME: DL-Allothreonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(O)C(N)C(O)=O +CH$SMILES: C[C@H]([C@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 CH$LINK: CAS 24830-94-2 CH$LINK: CHEBI CHEBI:32826 diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00036.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00036.txt index 1767886d52c..e0dc11fae6d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00036.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00036.txt @@ -9,7 +9,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(O)C(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00037.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00037.txt index e8f167ef7a8..11fbea30a19 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00037.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00037.txt @@ -9,7 +9,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(O)C(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00088.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00088.txt index 9e35fb621ad..6b0e8c3f4c4 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00088.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00088.txt @@ -10,7 +10,7 @@ CH$NAME: N-a-Acetyl-L-Lysine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H16N2O3 CH$EXACT_MASS: 188.11609 -CH$SMILES: NCCCCC(NC(C)=O)C(O)=O +CH$SMILES: CC(=O)N[C@@H](CCCCN)C(=O)O CH$IUPAC: InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 CH$LINK: CAS 1946-82-3 CH$LINK: CHEBI CHEBI:35704 diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00089.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00089.txt index 84ef5990904..99d180c441e 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00089.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00089.txt @@ -10,7 +10,7 @@ CH$NAME: N-a-Acetyl-L-Lysine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H16N2O3 CH$EXACT_MASS: 188.11609 -CH$SMILES: NCCCCC(NC(C)=O)C(O)=O +CH$SMILES: CC(=O)N[C@@H](CCCCN)C(=O)O CH$IUPAC: InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 CH$LINK: CAS 1946-82-3 CH$LINK: CHEBI CHEBI:35704 diff --git a/IPB_Halle/MSBNK-IPB_Halle-PB000403.txt b/IPB_Halle/MSBNK-IPB_Halle-PB000403.txt index 9b1f90bf4f8..8a2b429ab16 100644 --- a/IPB_Halle/MSBNK-IPB_Halle-PB000403.txt +++ b/IPB_Halle/MSBNK-IPB_Halle-PB000403.txt @@ -10,11 +10,11 @@ CH$NAME: 2-amino-3-hydroxybutanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: KEGG C00188 -CH$LINK: PUBCHEM CID:205 +CH$LINK: PUBCHEM CID:6288 AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/IPB_Halle/MSBNK-IPB_Halle-PB000404.txt b/IPB_Halle/MSBNK-IPB_Halle-PB000404.txt index 610cc68f0de..ffbd2528f21 100644 --- a/IPB_Halle/MSBNK-IPB_Halle-PB000404.txt +++ b/IPB_Halle/MSBNK-IPB_Halle-PB000404.txt @@ -10,11 +10,11 @@ CH$NAME: 2-amino-3-hydroxybutanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: KEGG C00188 -CH$LINK: PUBCHEM CID:205 +CH$LINK: PUBCHEM CID:6288 AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/IPB_Halle/MSBNK-IPB_Halle-PB000405.txt b/IPB_Halle/MSBNK-IPB_Halle-PB000405.txt index b1692eeab43..1527f2d22a9 100644 --- a/IPB_Halle/MSBNK-IPB_Halle-PB000405.txt +++ b/IPB_Halle/MSBNK-IPB_Halle-PB000405.txt @@ -10,11 +10,11 @@ CH$NAME: 2-amino-3-hydroxybutanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: KEGG C00188 -CH$LINK: PUBCHEM CID:205 +CH$LINK: PUBCHEM CID:6288 AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/IPB_Halle/MSBNK-IPB_Halle-PB000406.txt b/IPB_Halle/MSBNK-IPB_Halle-PB000406.txt index a830fc0c198..1f19d7add47 100644 --- a/IPB_Halle/MSBNK-IPB_Halle-PB000406.txt +++ b/IPB_Halle/MSBNK-IPB_Halle-PB000406.txt @@ -10,11 +10,11 @@ CH$NAME: 2-amino-3-hydroxybutanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: KEGG C00188 -CH$LINK: PUBCHEM CID:205 +CH$LINK: PUBCHEM CID:6288 AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Kazusa/MSBNK-Kazusa-KZ000022.txt b/Kazusa/MSBNK-Kazusa-KZ000022.txt index a85e69ab610..8721d156b96 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000022.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000022.txt @@ -8,7 +8,7 @@ CH$NAME: D-Fructose 6-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13O9P CH$EXACT_MASS: 260.02972 -CH$SMILES: OCC(=O)C(O)C(O)C(O)COP(O)(O)=O +CH$SMILES: C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 CH$LINK: CAS 643-13-0 CH$LINK: KEGG C00085 diff --git a/Kazusa/MSBNK-Kazusa-KZ000027.txt b/Kazusa/MSBNK-Kazusa-KZ000027.txt index 4779ae5868f..3babcd01fe1 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000027.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000027.txt @@ -8,11 +8,11 @@ CH$NAME: DL-2,6-Diaminopimelic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.09536 -CH$SMILES: OC(=O)[C@@H](N)CCC[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 2577-62-0 CH$LINK: KEGG C00680 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-WHFBIAKZSA-N +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/Kazusa/MSBNK-Kazusa-KZ000094.txt b/Kazusa/MSBNK-Kazusa-KZ000094.txt index 2139abf1f02..7c84c004fda 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000094.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000094.txt @@ -8,11 +8,11 @@ CH$NAME: DL-2,6-Diaminopimelic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.09536 -CH$SMILES: OC(=O)[C@@H](N)CCC[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 2577-62-0 CH$LINK: KEGG C00680 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-WHFBIAKZSA-N +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/Kazusa/MSBNK-Kazusa-KZ000134.txt b/Kazusa/MSBNK-Kazusa-KZ000134.txt index 5a4170f351b..490692d36cb 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000134.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000134.txt @@ -8,7 +8,7 @@ CH$NAME: D-Fructose 6-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13O9P CH$EXACT_MASS: 260.02972 -CH$SMILES: OCC(=O)C(O)C(O)C(O)COP(O)(O)=O +CH$SMILES: C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 CH$LINK: CAS 643-13-0 CH$LINK: KEGG C00085 diff --git a/Kazusa/MSBNK-Kazusa-KZ000135.txt b/Kazusa/MSBNK-Kazusa-KZ000135.txt index 06f9419736b..32affcd76bd 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000135.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000135.txt @@ -8,7 +8,7 @@ CH$NAME: D-Fructose 6-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13O9P CH$EXACT_MASS: 260.02972 -CH$SMILES: OCC(=O)C(O)C(O)C(O)COP(O)(O)=O +CH$SMILES: C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 CH$LINK: CAS 643-13-0 CH$LINK: KEGG C00085 diff --git a/Kazusa/MSBNK-Kazusa-KZ000189.txt b/Kazusa/MSBNK-Kazusa-KZ000189.txt index e44df49df6a..7ac6083cf09 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000189.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000189.txt @@ -10,7 +10,7 @@ CH$FORMULA: C6H12O6 CH$EXACT_MASS: 180.06339 CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 -CH$LINK: CAS 59-23-4 +CH$LINK: CAS 10257-28-0 CH$LINK: KEGG C00124 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-SVZMEOIVSA-N CH$LINK: COMPTOX DTXSID0023088 diff --git a/Kazusa/MSBNK-Kazusa-KZ000190.txt b/Kazusa/MSBNK-Kazusa-KZ000190.txt index ef5f53e66a4..8ab00672e25 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000190.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000190.txt @@ -10,7 +10,7 @@ CH$FORMULA: C6H12O6 CH$EXACT_MASS: 180.06339 CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 -CH$LINK: CAS 59-23-4 +CH$LINK: CAS 10257-28-0 CH$LINK: KEGG C00124 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-SVZMEOIVSA-N CH$LINK: COMPTOX DTXSID0023088 diff --git a/Kazusa/MSBNK-Kazusa-KZ000191.txt b/Kazusa/MSBNK-Kazusa-KZ000191.txt index 265116f1f99..4b031e50c1c 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000191.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000191.txt @@ -10,7 +10,7 @@ CH$FORMULA: C6H12O6 CH$EXACT_MASS: 180.06339 CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 -CH$LINK: CAS 59-23-4 +CH$LINK: CAS 10257-28-0 CH$LINK: KEGG C00124 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-SVZMEOIVSA-N CH$LINK: COMPTOX DTXSID0023088 diff --git a/Kazusa/MSBNK-Kazusa-KZ000213.txt b/Kazusa/MSBNK-Kazusa-KZ000213.txt index 6cb5d3c54f9..8fb5706ff70 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000213.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000213.txt @@ -8,11 +8,11 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/Kazusa/MSBNK-Kazusa-KZ000239.txt b/Kazusa/MSBNK-Kazusa-KZ000239.txt index 27103645e51..67038bd97a2 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000239.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000239.txt @@ -9,7 +9,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: KEGG C00188 diff --git a/Kazusa/MSBNK-Kazusa-KZ000242.txt b/Kazusa/MSBNK-Kazusa-KZ000242.txt index a0b54d2ed95..5792f6e4883 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000242.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000242.txt @@ -8,9 +8,9 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 -CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 -CH$LINK: CAS 1109-28-0 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Kazusa/MSBNK-Kazusa-KZ000243.txt b/Kazusa/MSBNK-Kazusa-KZ000243.txt index 135b7b4519b..3fd072c474b 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000243.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000243.txt @@ -8,9 +8,9 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 -CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 -CH$LINK: CAS 1109-28-0 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO000744.txt b/Keio_Univ/MSBNK-Keio_Univ-KO000744.txt index 0da78982146..e392ba2b4bd 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO000744.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO000744.txt @@ -11,7 +11,7 @@ CH$NAME: D-Fructose 6-phosphate CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H13O9P CH$EXACT_MASS: 260.02972 -CH$SMILES: OCC(=O)C(O)C(O)C(O)COP(O)(O)=O +CH$SMILES: C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 CH$LINK: CAS 643-13-0 CH$LINK: CHEBI CHEBI:15946 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001018.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001018.txt index 52bc9a4122e..b19843d3721 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001018.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001018.txt @@ -8,13 +8,13 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM CID:3564 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001019.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001019.txt index 99fd8ce77f7..347d5e00628 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001019.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001019.txt @@ -8,13 +8,13 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM CID:3564 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001020.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001020.txt index 9b12da468d8..0fb63a5406b 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001020.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001020.txt @@ -8,13 +8,13 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM CID:3564 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001021.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001021.txt index ff19a61a785..b20c63dfe31 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001021.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001021.txt @@ -8,13 +8,13 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM CID:3564 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001022.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001022.txt index afe3c2e561c..e092984974a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001022.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001022.txt @@ -8,13 +8,13 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM CID:3564 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001492.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001492.txt index 0fcad7bb46c..94dfaf03d08 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001492.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001492.txt @@ -8,12 +8,11 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 CH$LINK: NIKKAJI J8.983D -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001493.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001493.txt index ac713e18765..194c80bfbc0 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001493.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001493.txt @@ -8,12 +8,11 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 CH$LINK: NIKKAJI J8.983D -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001494.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001494.txt index 353232f6bcc..8bc8df70fd0 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001494.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001494.txt @@ -8,12 +8,11 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 CH$LINK: NIKKAJI J8.983D -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001495.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001495.txt index 47e919ccb61..42654a36fed 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001495.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001495.txt @@ -8,12 +8,11 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 CH$LINK: NIKKAJI J8.983D -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001496.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001496.txt index 45948145ea0..46db04c891c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001496.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001496.txt @@ -8,12 +8,11 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 CH$LINK: NIKKAJI J8.983D -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001877.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001877.txt index efa01f13c18..b01bf0f5692 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001877.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001877.txt @@ -10,16 +10,16 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001878.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001878.txt index 16fd68f8085..bbd61cb5864 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001878.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001878.txt @@ -10,16 +10,16 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001879.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001879.txt index e4fcf95427d..74c6e4a91dc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001879.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001879.txt @@ -10,16 +10,16 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001880.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001880.txt index 49894a246c0..b4b6ebc2ede 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001880.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001880.txt @@ -10,16 +10,16 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001895.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001895.txt index 35f7a5b9c68..9f0236a9d75 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001895.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001895.txt @@ -10,16 +10,16 @@ CH$NAME: L-Allothreonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEBI CHEBI:28718 CH$LINK: CHEMPDB ALO CH$LINK: KEGG C05519 CH$LINK: NIKKAJI J1.327G CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N -CH$LINK: COMPTOX DTXSID2046412 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N +CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001896.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001896.txt index b73e75610d3..7a108bcd357 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001896.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001896.txt @@ -10,16 +10,16 @@ CH$NAME: L-Allothreonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEBI CHEBI:28718 CH$LINK: CHEMPDB ALO CH$LINK: KEGG C05519 CH$LINK: NIKKAJI J1.327G CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N -CH$LINK: COMPTOX DTXSID2046412 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N +CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001897.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001897.txt index dcccf56358d..c8067a4fd13 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001897.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001897.txt @@ -10,16 +10,16 @@ CH$NAME: L-Allothreonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEBI CHEBI:28718 CH$LINK: CHEMPDB ALO CH$LINK: KEGG C05519 CH$LINK: NIKKAJI J1.327G CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N -CH$LINK: COMPTOX DTXSID2046412 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N +CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO001898.txt b/Keio_Univ/MSBNK-Keio_Univ-KO001898.txt index e013e982a78..a1ee763d8b9 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO001898.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO001898.txt @@ -10,16 +10,16 @@ CH$NAME: L-Allothreonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEBI CHEBI:28718 CH$LINK: CHEMPDB ALO CH$LINK: KEGG C05519 CH$LINK: NIKKAJI J1.327G CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N -CH$LINK: COMPTOX DTXSID2046412 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N +CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003098.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003098.txt index f820a14773b..2c17f5ff472 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003098.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003098.txt @@ -8,13 +8,13 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM CID:3564 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003099.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003099.txt index d0348edb88a..8366e4fb34e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003099.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003099.txt @@ -8,13 +8,13 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM CID:3564 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003100.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003100.txt index c0dd7b83125..77b3201989e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003100.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003100.txt @@ -8,13 +8,13 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM CID:3564 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003101.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003101.txt index 6e073afea9d..2a9053a8cce 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003101.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003101.txt @@ -8,13 +8,13 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM CID:3564 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003102.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003102.txt index ee8bd1eee04..7e4f812437c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003102.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003102.txt @@ -8,13 +8,13 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 CH$LINK: NIKKAJI J11.607F CH$LINK: PUBCHEM CID:3564 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003257.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003257.txt index 573ca1099f9..0f8138fac5e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003257.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003257.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 CH$LINK: NIKKAJI J203.663K -CH$LINK: PUBCHEM CID:441374 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003258.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003258.txt index 05cc2c55312..244dafb7f0f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003258.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003258.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 CH$LINK: NIKKAJI J203.663K -CH$LINK: PUBCHEM CID:441374 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003259.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003259.txt index 713b1e17cc6..9b4d3e590f7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003259.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003259.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 CH$LINK: NIKKAJI J203.663K -CH$LINK: PUBCHEM CID:441374 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003260.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003260.txt index 2a40c6e4c68..efaf9bb864f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003260.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003260.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 CH$LINK: NIKKAJI J203.663K -CH$LINK: PUBCHEM CID:441374 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003261.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003261.txt index f52c4f9a40d..3671e8cf0af 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003261.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003261.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 CH$LINK: NIKKAJI J203.663K -CH$LINK: PUBCHEM CID:441374 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003262.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003262.txt index c934bda9e0a..58ae309ab2d 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003262.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003262.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 CH$LINK: NIKKAJI J203.663K -CH$LINK: PUBCHEM CID:441374 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003263.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003263.txt index df727c248b6..a9bbf13a70e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003263.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003263.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 CH$LINK: NIKKAJI J203.663K -CH$LINK: PUBCHEM CID:441374 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003264.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003264.txt index f9f3834922b..fc4114dc527 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003264.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003264.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 CH$LINK: NIKKAJI J203.663K -CH$LINK: PUBCHEM CID:441374 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003265.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003265.txt index 739cd6d4c2c..98570f1985f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003265.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003265.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 CH$LINK: NIKKAJI J203.663K -CH$LINK: PUBCHEM CID:441374 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003266.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003266.txt index da7e7484267..2fd9806bc41 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003266.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003266.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 CH$LINK: NIKKAJI J203.663K -CH$LINK: PUBCHEM CID:441374 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003367.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003367.txt index 599f6ad3a2c..71d521a5b8c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003367.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003367.txt @@ -11,10 +11,9 @@ CH$EXACT_MASS: 149.07015 CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1 CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 -CH$LINK: CHEBI CHEBI:1590 +CH$LINK: CHEBI CHEBI:38635 CH$LINK: KEGG C00913 CH$LINK: NIKKAJI J80.961F -CH$LINK: PUBCHEM CID:135398661 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003368.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003368.txt index 7d7666a3f21..0c85cdd958c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003368.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003368.txt @@ -11,10 +11,9 @@ CH$EXACT_MASS: 149.07015 CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1 CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 -CH$LINK: CHEBI CHEBI:1590 +CH$LINK: CHEBI CHEBI:38635 CH$LINK: KEGG C00913 CH$LINK: NIKKAJI J80.961F -CH$LINK: PUBCHEM CID:135398661 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003369.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003369.txt index 808103b4244..88f8e5ce9ac 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003369.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003369.txt @@ -11,10 +11,9 @@ CH$EXACT_MASS: 149.07015 CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1 CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 -CH$LINK: CHEBI CHEBI:1590 +CH$LINK: CHEBI CHEBI:38635 CH$LINK: KEGG C00913 CH$LINK: NIKKAJI J80.961F -CH$LINK: PUBCHEM CID:135398661 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003370.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003370.txt index 2a6cab7dc04..1905a650262 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003370.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003370.txt @@ -11,10 +11,9 @@ CH$EXACT_MASS: 149.07015 CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1 CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 -CH$LINK: CHEBI CHEBI:1590 +CH$LINK: CHEBI CHEBI:38635 CH$LINK: KEGG C00913 CH$LINK: NIKKAJI J80.961F -CH$LINK: PUBCHEM CID:135398661 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003371.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003371.txt index 7b848fc3339..24630a28dcf 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003371.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003371.txt @@ -11,10 +11,9 @@ CH$EXACT_MASS: 149.07015 CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1 CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 -CH$LINK: CHEBI CHEBI:1590 +CH$LINK: CHEBI CHEBI:38635 CH$LINK: KEGG C00913 CH$LINK: NIKKAJI J80.961F -CH$LINK: PUBCHEM CID:135398661 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003562.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003562.txt index 8a947488ea2..cf19062e724 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003562.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003562.txt @@ -8,12 +8,11 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 CH$LINK: NIKKAJI J8.983D -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003563.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003563.txt index e276c1aa396..ce58a0add67 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003563.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003563.txt @@ -8,12 +8,11 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 CH$LINK: NIKKAJI J8.983D -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003564.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003564.txt index 39812dc4d82..00080f0f6f3 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003564.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003564.txt @@ -8,12 +8,11 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 CH$LINK: NIKKAJI J8.983D -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003565.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003565.txt index 177fee20e1e..cba1cad569e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003565.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003565.txt @@ -8,12 +8,11 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 CH$LINK: NIKKAJI J8.983D -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO003566.txt b/Keio_Univ/MSBNK-Keio_Univ-KO003566.txt index 8f137aacf0e..744fbff2ba7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO003566.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO003566.txt @@ -8,12 +8,11 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 CH$LINK: NIKKAJI J8.983D -CH$LINK: PUBCHEM CID:54675783 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: API3000, Applied Biosystems diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004087.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004087.txt index 746cc4cf053..f51b8cae46a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004087.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004087.txt @@ -10,16 +10,16 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004088.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004088.txt index cec7a92521a..a84543e8a14 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004088.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004088.txt @@ -10,16 +10,16 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004089.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004089.txt index 88e14db2c8b..f39562b1386 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004089.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004089.txt @@ -10,16 +10,16 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004090.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004090.txt index 001128595b0..dd77d51f4d0 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004090.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004090.txt @@ -10,16 +10,16 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004091.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004091.txt index 5eb69da8213..a4ea07f2a91 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004091.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004091.txt @@ -10,16 +10,16 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004102.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004102.txt index a233ae4da4d..dd9c74cfe5c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004102.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004102.txt @@ -10,16 +10,16 @@ CH$NAME: L-Allothreonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEBI CHEBI:28718 CH$LINK: CHEMPDB ALO CH$LINK: KEGG C05519 CH$LINK: NIKKAJI J1.327G CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N -CH$LINK: COMPTOX DTXSID2046412 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N +CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004103.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004103.txt index 606cd49379e..985f3050af8 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004103.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004103.txt @@ -10,16 +10,16 @@ CH$NAME: L-Allothreonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEBI CHEBI:28718 CH$LINK: CHEMPDB ALO CH$LINK: KEGG C05519 CH$LINK: NIKKAJI J1.327G CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N -CH$LINK: COMPTOX DTXSID2046412 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N +CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004104.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004104.txt index 0f58b7c03c2..036f619b9b1 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004104.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004104.txt @@ -10,16 +10,16 @@ CH$NAME: L-Allothreonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEBI CHEBI:28718 CH$LINK: CHEMPDB ALO CH$LINK: KEGG C05519 CH$LINK: NIKKAJI J1.327G CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N -CH$LINK: COMPTOX DTXSID2046412 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N +CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004105.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004105.txt index f67961129cc..85e0db616f3 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004105.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004105.txt @@ -10,16 +10,16 @@ CH$NAME: L-Allothreonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEBI CHEBI:28718 CH$LINK: CHEMPDB ALO CH$LINK: KEGG C05519 CH$LINK: NIKKAJI J1.327G CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N -CH$LINK: COMPTOX DTXSID2046412 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N +CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004106.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004106.txt index 3fa44cca802..efb0a7d29b9 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004106.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004106.txt @@ -10,16 +10,16 @@ CH$NAME: L-Allothreonine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEBI CHEBI:28718 CH$LINK: CHEMPDB ALO CH$LINK: KEGG C05519 CH$LINK: NIKKAJI J1.327G CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N -CH$LINK: COMPTOX DTXSID2046412 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N +CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008994.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008994.txt index e99b768fcf8..0c3f3bd941b 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008994.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008994.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 -CH$LINK: PUBCHEM 8766 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008995.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008995.txt index 248cfc3b5d7..730e52300c3 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008995.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008995.txt @@ -9,12 +9,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 -CH$LINK: PUBCHEM 8766 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS3 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008996.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008996.txt index 7e4c1b34475..91e6a137630 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008996.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008996.txt @@ -9,12 +9,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 -CH$LINK: PUBCHEM 8766 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS3 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008997.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008997.txt index 621e6a119e8..833e880b634 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008997.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008997.txt @@ -9,12 +9,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 -CH$LINK: PUBCHEM 8766 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS3 diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009014.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009014.txt index 84e8c62a1bf..4309a57e63d 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009014.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009014.txt @@ -8,11 +8,11 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 -CH$LINK: PUBCHEM 10246 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009015.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009015.txt index 7eac52009ed..f76839cd440 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009015.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009015.txt @@ -9,11 +9,11 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.23806 -CH$SMILES: NCC(O1)C(O)C(O)C(O)C1OC(C(N)3)C(O)C(C(N)C3)OC(O2)C(O)C(N)C(O)C(CO)2 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 -CH$LINK: CAS 25389-94-0 +CH$LINK: CAS 59-01-8 CH$LINK: KEGG C08046 -CH$LINK: PUBCHEM 10246 +CH$LINK: PUBCHEM CID:6032 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009051.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009051.txt index eef21f82ebf..ccf79e2d9b4 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009051.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009051.txt @@ -8,11 +8,10 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 -CH$LINK: PUBCHEM 9434 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009052.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009052.txt index d57cd6af0e6..cdf367c362d 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009052.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009052.txt @@ -9,11 +9,10 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 -CH$LINK: PUBCHEM 9434 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009053.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009053.txt index af8a60adcde..e24e8d883fb 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009053.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009053.txt @@ -9,11 +9,10 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 -CH$LINK: PUBCHEM 9434 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009054.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009054.txt index 7fb244ed47a..4c7c94fde42 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009054.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009054.txt @@ -9,11 +9,10 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 -CH$LINK: PUBCHEM 9434 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009055.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009055.txt index d2ff7bec10c..8688a4d2cfd 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009055.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009055.txt @@ -9,11 +9,10 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: KEGG C07225 -CH$LINK: PUBCHEM 9434 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N CH$LINK: COMPTOX DTXSID1045033 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000118.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000118.txt index 6ff34f83642..417422c2f01 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000118.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000118.txt @@ -9,10 +9,10 @@ CH$NAME: 4-Keto-4'-hydroxy-diatoxanthin CH$COMPOUND_CLASS: Natural Product; Carotenoid CH$FORMULA: C40H52O4 CH$EXACT_MASS: 596.38656 -CH$SMILES: C(O)(C2O)C(=C(C(C2)(C)C)C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C#CC(C(C)(C)1)=C(C)C(=O)C(O)C1)C)C)C +CH$SMILES: CC1=C(C(C[C@@H]([C@H]1O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C CH$IUPAC: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-/m0/s1 CH$LINK: CHEMSPIDER 2159 -CH$LINK: PUBCHEM 2246 +CH$LINK: PUBCHEM CID:46210737 CH$LINK: INCHIKEY XYFWHTIDWHJZGK-LHCXJEIMSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000120.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000120.txt index a75fafb7a90..c14f923aa3d 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000120.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000120.txt @@ -9,10 +9,10 @@ CH$NAME: Deepoxyneoxanthin CH$COMPOUND_CLASS: Natural Product; Carotenoid CH$FORMULA: C40H56O3 CH$EXACT_MASS: 584.42295 -CH$SMILES: C(=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C(C)=CC=CC=C(C)C=CC=C(C)C=C=C(C(C)(O)1)C(C)(C)CC(C1)O +CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C2[C@](C[C@H](CC2(C)C)O)(C)O)/C)/C CH$IUPAC: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-23,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t24?,34-,35+,40-/m1/s1 CH$LINK: CHEMSPIDER 8730706 -CH$LINK: PUBCHEM 10555317 +CH$LINK: PUBCHEM CID:134733471 CH$LINK: INCHIKEY GRSPARSXNHKGDG-TVDPAJLBSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000144.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000144.txt index 484eb9abc8c..1a3e1fa8aa4 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000144.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000144.txt @@ -9,11 +9,12 @@ CH$NAME: Anhydrorhodovibrin CH$COMPOUND_CLASS: Natural Product; Carotenoid CH$FORMULA: C41H58O CH$EXACT_MASS: 566.44877 -CH$SMILES: C(=CC(C)=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC)C)C)C=C(C)C -CH$IUPAC: InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-18,20-31H,19,32-33H2,1-11H3/b13-12+,23-14+,24-15+,25-16+,29-17+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ +CH$SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC)/C)/C)/C)C +CH$IUPAC: InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ +CH$LINK: CAS 5085-16-5 CH$LINK: CHEMSPIDER 4519643 -CH$LINK: PUBCHEM 5368308 -CH$LINK: INCHIKEY AACXJFORHWGYIN-PPPGVCINSA-N +CH$LINK: PUBCHEM CID:308 +CH$LINK: INCHIKEY OCDSWQXGIQUZCF-AGVJHCIFSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000156.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000156.txt index f7f778c2f52..fad6eb2e4d1 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000156.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000156.txt @@ -9,10 +9,10 @@ CH$NAME: Papilioerythrione CH$COMPOUND_CLASS: Natural Product; Carotenoid CH$FORMULA: C40H52O3 CH$EXACT_MASS: 580.39165 -CH$SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(C=2C)C(C)(C)CC(C2)=O)C)C)C(=O)C(O)CC1(C)C +CH$SMILES: CC1=CC(=O)CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C)(C)C CH$IUPAC: InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,35,37,42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t35-,37-/m0/s1 CH$LINK: CHEMSPIDER 16736342 -CH$LINK: PUBCHEM 16061214 +CH$LINK: PUBCHEM CID:101316822 CH$LINK: INCHIKEY LIMWSSBYWJHLNB-PSHRTHBJSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000170.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000170.txt index 8a0f3d10637..18275d18391 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000170.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000170.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 428.36543 CH$SMILES: O(C(CCCC(C)CCCC(C)CCC=C(C)C)1C)c(c(C)2)c(c(C)c(O)c2C)CC1 CH$IUPAC: InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,21-22,30H,9-11,13-19H2,1-8H3 CH$LINK: CHEMSPIDER 8518018 -CH$LINK: PUBCHEM 10342559 +CH$LINK: PUBCHEM CID:49869866 CH$LINK: INCHIKEY ZYCUYLKDCYFZAS-UHFFFAOYSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: EI-EBEB diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000408.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000408.txt index 3a3281a7049..1da39a4679a 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000408.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000408.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000409.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000409.txt index be38afeb920..f69887b8109 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000409.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000409.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000410.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000410.txt index a6478551ae3..bea05150150 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000410.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000410.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000411.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000411.txt index ab56cb39ccd..d79d7b3dec4 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000411.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000411.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000412.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000412.txt index 6273d8bed28..2a093d6152e 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000412.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000412.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000413.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000413.txt index 3f02228f900..93e7aa46328 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000413.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000413.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000414.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000414.txt index 5db04a2c19d..13310245592 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000414.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000414.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000415.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000415.txt index ad0b3285af7..0ccbac0ee84 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000415.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000415.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000416.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000416.txt index aaad07fd571..4f06f7a6712 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000416.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000416.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000417.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000417.txt index 4a3df559ebf..fece5522f18 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000417.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000417.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000418.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000418.txt index 8b0674e62c7..290e4b0bfc1 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000418.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000418.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000419.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000419.txt index 932dc3ae541..459fac51c10 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000419.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000419.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000420.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000420.txt index b45acf16b5d..837a546ca72 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000420.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000420.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000421.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000421.txt index 51acc0de31d..76aa9a6b738 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000421.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000421.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000422.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000422.txt index 61f7b9adff7..d4615f58e82 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000422.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000422.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000423.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000423.txt index 013ea181b2a..9a0083f3635 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000423.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000423.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000424.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000424.txt index e60c904ff90..07c7268ae96 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000424.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000424.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000425.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000425.txt index 1beb1146865..ab6d4174416 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000425.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000425.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000426.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000426.txt index 352e649b219..8879302398f 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000426.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000426.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000427.txt b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000427.txt index 6d49945d8be..59c0dcfe026 100644 --- a/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000427.txt +++ b/MPI_for_Chemical_Ecology/MSBNK-MPI_for_Chemical_Ecology-CE000427.txt @@ -10,10 +10,10 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) -CH$LINK: PUBCHEM CID:205 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +CH$LINK: PUBCHEM CID:6288 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Metabolon/MSBNK-Metabolon-MT000105.txt b/Metabolon/MSBNK-Metabolon-MT000105.txt index 552c830452c..e2ea4c9dd53 100644 --- a/Metabolon/MSBNK-Metabolon-MT000105.txt +++ b/Metabolon/MSBNK-Metabolon-MT000105.txt @@ -8,7 +8,7 @@ CH$NAME: Threonine CH$COMPOUND_CLASS: Natural Product; Amino acids CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(O)C(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: HMDB HMDB00167 diff --git a/Metabolon/MSBNK-Metabolon-MT000111.txt b/Metabolon/MSBNK-Metabolon-MT000111.txt index f4a153dfe57..eec47839316 100644 --- a/Metabolon/MSBNK-Metabolon-MT000111.txt +++ b/Metabolon/MSBNK-Metabolon-MT000111.txt @@ -8,9 +8,9 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: Natural Product; Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 -CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 -CH$LINK: CAS 1109-28-0 +CH$LINK: CAS 113158-51-3 CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/NAIST/MSBNK-NAIST-KNA00029.txt b/NAIST/MSBNK-NAIST-KNA00029.txt index 394e348eec7..45af33d464b 100644 --- a/NAIST/MSBNK-NAIST-KNA00029.txt +++ b/NAIST/MSBNK-NAIST-KNA00029.txt @@ -10,7 +10,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/NAIST/MSBNK-NAIST-KNA00030.txt b/NAIST/MSBNK-NAIST-KNA00030.txt index c595cea1da2..0ff8a166768 100644 --- a/NAIST/MSBNK-NAIST-KNA00030.txt +++ b/NAIST/MSBNK-NAIST-KNA00030.txt @@ -9,7 +9,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/NAIST/MSBNK-NAIST-KNA00252.txt b/NAIST/MSBNK-NAIST-KNA00252.txt index a1b1c1bb3cf..c35d6b7cc26 100644 --- a/NAIST/MSBNK-NAIST-KNA00252.txt +++ b/NAIST/MSBNK-NAIST-KNA00252.txt @@ -9,7 +9,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/NAIST/MSBNK-NAIST-KNA00253.txt b/NAIST/MSBNK-NAIST-KNA00253.txt index b59c25cea2c..2d5896177a8 100644 --- a/NAIST/MSBNK-NAIST-KNA00253.txt +++ b/NAIST/MSBNK-NAIST-KNA00253.txt @@ -9,7 +9,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/NAIST/MSBNK-NAIST-KNA00254.txt b/NAIST/MSBNK-NAIST-KNA00254.txt index 0062c7fe56d..cacced2b17a 100644 --- a/NAIST/MSBNK-NAIST-KNA00254.txt +++ b/NAIST/MSBNK-NAIST-KNA00254.txt @@ -9,7 +9,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/NAIST/MSBNK-NAIST-KNA00255.txt b/NAIST/MSBNK-NAIST-KNA00255.txt index 928409f3de2..1ae843be66f 100644 --- a/NAIST/MSBNK-NAIST-KNA00255.txt +++ b/NAIST/MSBNK-NAIST-KNA00255.txt @@ -9,7 +9,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/NAIST/MSBNK-NAIST-KNA00648.txt b/NAIST/MSBNK-NAIST-KNA00648.txt index 9e0c68c7c06..47b29aadcf9 100644 --- a/NAIST/MSBNK-NAIST-KNA00648.txt +++ b/NAIST/MSBNK-NAIST-KNA00648.txt @@ -9,7 +9,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/NAIST/MSBNK-NAIST-KNA00649.txt b/NAIST/MSBNK-NAIST-KNA00649.txt index 589174b8220..0a9f0f09a3c 100644 --- a/NAIST/MSBNK-NAIST-KNA00649.txt +++ b/NAIST/MSBNK-NAIST-KNA00649.txt @@ -9,7 +9,7 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00057.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00057.txt index 32b76ba662f..335e3a21fad 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00057.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00057.txt @@ -11,10 +11,9 @@ CH$EXACT_MASS: 149.07015 CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1 CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 -CH$LINK: CHEBI CHEBI:1590 38635 +CH$LINK: CHEBI CHEBI:38635 CH$LINK: CHEMSPIDER 1610 CH$LINK: KEGG C00913 -CH$LINK: PUBCHEM CID:1673 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00112.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00112.txt index 58b185d0ab0..08576e39338 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00112.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00112.txt @@ -8,13 +8,13 @@ CH$NAME: DL-Allothreonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(O)C(N)C(O)=O +CH$SMILES: C[C@H]([C@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 -CH$LINK: CAS 144-98-9 +CH$LINK: CAS 24830-94-2 CH$LINK: CHEBI CHEBI:32826 CH$LINK: CHEMSPIDER 81824 CH$LINK: KEGG C12317 -CH$LINK: PUBCHEM 6971050 90624 +CH$LINK: PUBCHEM CID:90624 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-PWNYCUMCSA-N CH$LINK: COMPTOX DTXSID40179542 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00156.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00156.txt index 54ae390d46b..8a45848aac1 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00156.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00156.txt @@ -8,12 +8,12 @@ CH$NAME: D-(+)-Allose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H12O6 CH$EXACT_MASS: 180.06339 -CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C(O)1 +CH$SMILES: C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 CH$LINK: CAS 2595-97-3 CH$LINK: CHEMSPIDER 23139 CH$LINK: KEGG C01662 -CH$LINK: PUBCHEM 24749 +CH$LINK: PUBCHEM CID:439507 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-IVMDWMLBSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00157.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00157.txt index 1aace3affa0..b1ccee17328 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00157.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00157.txt @@ -8,12 +8,12 @@ CH$NAME: D-(+)-Allose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H12O6 CH$EXACT_MASS: 180.06339 -CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C(O)1 +CH$SMILES: C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 CH$LINK: CAS 2595-97-3 CH$LINK: CHEMSPIDER 23139 CH$LINK: KEGG C01662 -CH$LINK: PUBCHEM 24749 +CH$LINK: PUBCHEM CID:439507 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-IVMDWMLBSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00163.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00163.txt index 8732b20f0ea..0f48cf2f7fa 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00163.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00163.txt @@ -9,12 +9,12 @@ CH$NAME: D-Fructose 6-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13O9P CH$EXACT_MASS: 260.02972 -CH$SMILES: OCC(=O)C(O)C(O)C(O)COP(O)(O)=O +CH$SMILES: C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 -CH$LINK: CAS 56-83-7 +CH$LINK: CAS 643-13-0 CH$LINK: CHEMSPIDER 388306 CH$LINK: KEGG C00085 -CH$LINK: PUBCHEM 439160 +CH$LINK: PUBCHEM CID:439160 CH$LINK: INCHIKEY GSXOAOHZAIYLCY-HSUXUTPPSA-N CH$LINK: COMPTOX DTXSID80904350 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00164.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00164.txt index dc0a1a8d69c..5205c080654 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00164.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00164.txt @@ -9,12 +9,12 @@ CH$NAME: D-Fructose 6-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13O9P CH$EXACT_MASS: 260.02972 -CH$SMILES: OCC(=O)C(O)C(O)C(O)COP(O)(O)=O +CH$SMILES: C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 -CH$LINK: CAS 56-83-7 +CH$LINK: CAS 643-13-0 CH$LINK: CHEMSPIDER 388306 CH$LINK: KEGG C00085 -CH$LINK: PUBCHEM 439160 +CH$LINK: PUBCHEM CID:439160 CH$LINK: INCHIKEY GSXOAOHZAIYLCY-HSUXUTPPSA-N CH$LINK: COMPTOX DTXSID80904350 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00165.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00165.txt index 5f1419967e1..30d30b1779d 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00165.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00165.txt @@ -9,12 +9,12 @@ CH$NAME: D-Fructose 6-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13O9P CH$EXACT_MASS: 260.02972 -CH$SMILES: OCC(=O)C(O)C(O)C(O)COP(O)(O)=O +CH$SMILES: C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 -CH$LINK: CAS 56-83-7 +CH$LINK: CAS 643-13-0 CH$LINK: CHEMSPIDER 388306 CH$LINK: KEGG C00085 -CH$LINK: PUBCHEM 439160 +CH$LINK: PUBCHEM CID:439160 CH$LINK: INCHIKEY GSXOAOHZAIYLCY-HSUXUTPPSA-N CH$LINK: COMPTOX DTXSID80904350 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00166.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00166.txt index 15e2645e3d6..94d3e4493e3 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00166.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00166.txt @@ -9,12 +9,12 @@ CH$NAME: D-Fructose 6-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13O9P CH$EXACT_MASS: 260.02972 -CH$SMILES: OCC(=O)C(O)C(O)C(O)COP(O)(O)=O +CH$SMILES: C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 -CH$LINK: CAS 56-83-7 +CH$LINK: CAS 643-13-0 CH$LINK: CHEMSPIDER 388306 CH$LINK: KEGG C00085 -CH$LINK: PUBCHEM 439160 +CH$LINK: PUBCHEM CID:439160 CH$LINK: INCHIKEY GSXOAOHZAIYLCY-HSUXUTPPSA-N CH$LINK: COMPTOX DTXSID80904350 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00205.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00205.txt index 2f7b879c07b..2ff4681a920 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00205.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00205.txt @@ -9,13 +9,13 @@ CH$NAME: DL-a,d-Diaminopimelic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.09536 -CH$SMILES: OC(=O)C(N)CCCC(N)C(O)=O +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 922-54-3 -CH$LINK: CHEBI CHEBI:16488 30308 +CH$LINK: CHEBI CHEBI:16488 CH$LINK: CHEMSPIDER 89700 CH$LINK: KEGG C00680 -CH$LINK: PUBCHEM 1549101 99290 +CH$LINK: PUBCHEM CID:99290 CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00212.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00212.txt index f789f1a7963..0a5498b59a6 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00212.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00212.txt @@ -8,13 +8,13 @@ CH$NAME: D-Ribulose-5-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H11O8P CH$EXACT_MASS: 230.01915 -CH$SMILES: OCC(=O)C(O)C(O)COP(O)(O)=O +CH$SMILES: C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O CH$IUPAC: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1 -CH$LINK: CAS 93-87-8 +CH$LINK: CAS 551-85-9 CH$LINK: CHEBI CHEBI:52742 CH$LINK: CHEMSPIDER 388313 -CH$LINK: KEGG C00117 -CH$LINK: PUBCHEM 439167 +CH$LINK: KEGG C00199 +CH$LINK: PUBCHEM CID:439184 CH$LINK: INCHIKEY FNZLKVNUWIIPSJ-UHNVWZDZSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00213.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00213.txt index b3fa99b1c0b..577ef73a124 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00213.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00213.txt @@ -8,13 +8,13 @@ CH$NAME: D-Ribulose-5-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H11O8P CH$EXACT_MASS: 230.01915 -CH$SMILES: OCC(=O)C(O)C(O)COP(O)(O)=O +CH$SMILES: C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O CH$IUPAC: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1 -CH$LINK: CAS 93-87-8 +CH$LINK: CAS 551-85-9 CH$LINK: CHEBI CHEBI:52742 CH$LINK: CHEMSPIDER 388313 -CH$LINK: KEGG C00117 -CH$LINK: PUBCHEM 439167 +CH$LINK: KEGG C00199 +CH$LINK: PUBCHEM CID:439184 CH$LINK: INCHIKEY FNZLKVNUWIIPSJ-UHNVWZDZSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00231.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00231.txt index 77e17475d61..f3c00dd05de 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00231.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00231.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6? CH$LINK: CAS 2438-80-4 CH$LINK: CHEBI CHEBI:18287 48204 CH$LINK: CHEMSPIDER 2299091 -CH$LINK: PUBCHEM 3034656 +CH$LINK: PUBCHEM CID:19466 CH$LINK: INCHIKEY SHZGCJCMOBCMKK-SVZMEOIVSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00232.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00232.txt index 34971b953fd..2561d032691 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00232.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00232.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6? CH$LINK: CAS 2438-80-4 CH$LINK: CHEBI CHEBI:18287 48204 CH$LINK: CHEMSPIDER 2299091 -CH$LINK: PUBCHEM 3034656 +CH$LINK: PUBCHEM CID:19466 CH$LINK: INCHIKEY SHZGCJCMOBCMKK-SVZMEOIVSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00235.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00235.txt index f44cb96cf7f..ecf780ef747 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00235.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00235.txt @@ -10,10 +10,10 @@ CH$FORMULA: C6H12O6 CH$EXACT_MASS: 180.06339 CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 -CH$LINK: CAS 26566-61-0 +CH$LINK: CAS 10257-28-0 CH$LINK: CHEBI CHEBI:17118 CH$LINK: CHEMSPIDER 2301265 -CH$LINK: PUBCHEM 3037556 +CH$LINK: PUBCHEM CID:6036 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-SVZMEOIVSA-N CH$LINK: COMPTOX DTXSID0023088 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00236.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00236.txt index 502f5f9f8e8..62a819aa795 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00236.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00236.txt @@ -10,10 +10,10 @@ CH$FORMULA: C6H12O6 CH$EXACT_MASS: 180.06339 CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 -CH$LINK: CAS 26566-61-0 +CH$LINK: CAS 10257-28-0 CH$LINK: CHEBI CHEBI:17118 CH$LINK: CHEMSPIDER 2301265 -CH$LINK: PUBCHEM 3037556 +CH$LINK: PUBCHEM CID:6036 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-SVZMEOIVSA-N CH$LINK: COMPTOX DTXSID0023088 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00331.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00331.txt index af1ff59bb40..37d569fb269 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00331.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00331.txt @@ -8,12 +8,12 @@ CH$NAME: L-(-)-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 -CH$LINK: CHEBI CHEBI:32822 32820 16857 +CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMSPIDER 6051 -CH$LINK: KEGG C00188 D00041 +CH$LINK: KEGG C00188 CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00342.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00342.txt index 535a1fcf997..aa462e48376 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00342.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00342.txt @@ -8,11 +8,11 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 -CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 -CH$LINK: CAS 1109-28-0 +CH$LINK: CAS 113158-51-3 CH$LINK: CHEMSPIDER 83192 -CH$LINK: PUBCHEM 92146 +CH$LINK: PUBCHEM CID:439586 CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00343.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00343.txt index b55cad4783d..88e038f8a66 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00343.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00343.txt @@ -8,11 +8,11 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 -CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 -CH$LINK: CAS 1109-28-0 +CH$LINK: CAS 113158-51-3 CH$LINK: CHEMSPIDER 83192 -CH$LINK: PUBCHEM 92146 +CH$LINK: PUBCHEM CID:439586 CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00396.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00396.txt index 733c3daa1ce..f6dce8cc94c 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00396.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00396.txt @@ -9,13 +9,13 @@ CH$NAME: N-alpha-Acetyl-L-Lysine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H16N2O3 CH$EXACT_MASS: 188.11609 -CH$SMILES: NCCCCC(NC(C)=O)C(O)=O +CH$SMILES: CC(=O)N[C@@H](CCCCN)C(=O)O CH$IUPAC: InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 CH$LINK: CAS 1946-82-3 CH$LINK: CHEBI CHEBI:35704 CH$LINK: CHEMSPIDER 83869 CH$LINK: KEGG C12989 -CH$LINK: PUBCHEM 6992697 92907 +CH$LINK: PUBCHEM CID:92907 CH$LINK: INCHIKEY VEYYWZRYIYDQJM-ZETCQYMHSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00397.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00397.txt index 4eee0ba1e4f..df57d88ea5d 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00397.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00397.txt @@ -9,13 +9,13 @@ CH$NAME: N-alpha-Acetyl-L-Lysine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H16N2O3 CH$EXACT_MASS: 188.11609 -CH$SMILES: NCCCCC(NC(C)=O)C(O)=O +CH$SMILES: CC(=O)N[C@@H](CCCCN)C(=O)O CH$IUPAC: InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 CH$LINK: CAS 1946-82-3 CH$LINK: CHEBI CHEBI:35704 CH$LINK: CHEMSPIDER 83869 CH$LINK: KEGG C12989 -CH$LINK: PUBCHEM 6992697 92907 +CH$LINK: PUBCHEM CID:92907 CH$LINK: INCHIKEY VEYYWZRYIYDQJM-ZETCQYMHSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00423.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00423.txt index af0ce9a314b..fd2ac3c3344 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00423.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00423.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)c(c1)c(ccc1)C(O)=O CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) CH$LINK: CAS 88-99-3 CH$LINK: CHEMSPIDER 494478 -CH$LINK: PUBCHEM 568761 +CH$LINK: PUBCHEM CID:1017 CH$LINK: INCHIKEY XNGIFLGASWRNHJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8021484 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00452.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00452.txt index 4072efd05ca..ad95306b6e9 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00452.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00452.txt @@ -12,7 +12,7 @@ CH$SMILES: CNCC(O)=O CH$IUPAC: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) CH$LINK: CAS 107-97-1 CH$LINK: CHEMSPIDER 99878 -CH$LINK: PUBCHEM 111314 +CH$LINK: PUBCHEM CID:1088 CH$LINK: INCHIKEY FSYKKLYZXJSNPZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1047025 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt index 537360b8bf4..0b2c52d5c7f 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt @@ -9,7 +9,7 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(O)C(N)C(O)=O +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 diff --git a/RIKEN/MSBNK-RIKEN-PR010044.txt b/RIKEN/MSBNK-RIKEN-PR010044.txt index 7ce2a89784d..f48354bddd6 100644 --- a/RIKEN/MSBNK-RIKEN-PR010044.txt +++ b/RIKEN/MSBNK-RIKEN-PR010044.txt @@ -10,7 +10,7 @@ CH$FORMULA: C6H12O6 CH$EXACT_MASS: 180.06339 CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 -CH$LINK: CAS 59-23-4 +CH$LINK: CAS 10257-28-0 CH$LINK: CHEBI CHEBI:17118 CH$LINK: KEGG C00124 CH$LINK: NIKKAJI J4.597G diff --git a/RIKEN/MSBNK-RIKEN-PR010045.txt b/RIKEN/MSBNK-RIKEN-PR010045.txt index 44459c0e384..820bdd3b53e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010045.txt +++ b/RIKEN/MSBNK-RIKEN-PR010045.txt @@ -10,7 +10,7 @@ CH$FORMULA: C6H12O6 CH$EXACT_MASS: 180.06339 CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 -CH$LINK: CAS 59-23-4 +CH$LINK: CAS 10257-28-0 CH$LINK: CHEBI CHEBI:17118 CH$LINK: KEGG C00124 CH$LINK: NIKKAJI J4.597G diff --git a/RIKEN/MSBNK-RIKEN-PR010069.txt b/RIKEN/MSBNK-RIKEN-PR010069.txt index 6e9e36340c2..86fcfbfd6ea 100644 --- a/RIKEN/MSBNK-RIKEN-PR010069.txt +++ b/RIKEN/MSBNK-RIKEN-PR010069.txt @@ -8,16 +8,16 @@ CH$NAME: 2-Amino-3-hydroxybutyric acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/RIKEN/MSBNK-RIKEN-PR010071.txt b/RIKEN/MSBNK-RIKEN-PR010071.txt index aa8b6644305..b5f90189554 100644 --- a/RIKEN/MSBNK-RIKEN-PR010071.txt +++ b/RIKEN/MSBNK-RIKEN-PR010071.txt @@ -8,9 +8,9 @@ CH$NAME: Amylotriose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 -CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 -CH$LINK: CAS 1109-28-0 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: NIKKAJI J208.710C CH$LINK: PUBCHEM CID:439586 diff --git a/RIKEN/MSBNK-RIKEN-PR010072.txt b/RIKEN/MSBNK-RIKEN-PR010072.txt index 9841e3ffbdd..3061d46bd91 100644 --- a/RIKEN/MSBNK-RIKEN-PR010072.txt +++ b/RIKEN/MSBNK-RIKEN-PR010072.txt @@ -8,9 +8,9 @@ CH$NAME: Amylotriose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 -CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 -CH$LINK: CAS 1109-28-0 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: NIKKAJI J208.710C CH$LINK: PUBCHEM CID:439586 diff --git a/RIKEN/MSBNK-RIKEN-PR010096.txt b/RIKEN/MSBNK-RIKEN-PR010096.txt index 50e9e1f155f..42d50494033 100644 --- a/RIKEN/MSBNK-RIKEN-PR010096.txt +++ b/RIKEN/MSBNK-RIKEN-PR010096.txt @@ -10,14 +10,14 @@ CH$NAME: N6-(3-Methylbut-2-enyl)adenine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C10H13N5 CH$EXACT_MASS: 203.11710 -CH$SMILES: CC(C)=CCNC(=N2)C(N=1)C(N=C2)=NC1 -CH$IUPAC: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8H,4H2,1-2H3,(H,11,12,13,14,15) +CH$SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C +CH$IUPAC: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) CH$LINK: CAS 2365-40-4 CH$LINK: CHEBI CHEBI:17660 CH$LINK: KEGG C04083 CH$LINK: NIKKAJI J120.788A -CH$LINK: PUBCHEM 6776 -CH$LINK: INCHIKEY XVVUABVHOSCDJP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:92180 +CH$LINK: INCHIKEY HYVABZIGRDEKCD-UHFFFAOYSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/RIKEN/MSBNK-RIKEN-PR010121.txt b/RIKEN/MSBNK-RIKEN-PR010121.txt index 174dafbae82..5ea75303c46 100644 --- a/RIKEN/MSBNK-RIKEN-PR010121.txt +++ b/RIKEN/MSBNK-RIKEN-PR010121.txt @@ -7,10 +7,10 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/RIKEN/MSBNK-RIKEN-PR010145.txt b/RIKEN/MSBNK-RIKEN-PR010145.txt index 1df5c291247..17f9d933648 100644 --- a/RIKEN/MSBNK-RIKEN-PR010145.txt +++ b/RIKEN/MSBNK-RIKEN-PR010145.txt @@ -7,10 +7,10 @@ CH$NAME: D,L-alpha,epsilon-Diaminopimelic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.09536 -CH$SMILES: OC(=O)C(N)CCCC(N)C(O)=O -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1 +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 2577-62-0 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-RFZPGFLSSA-N +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/RIKEN/MSBNK-RIKEN-PR010205.txt b/RIKEN/MSBNK-RIKEN-PR010205.txt index 959f3bf0383..02285f85396 100644 --- a/RIKEN/MSBNK-RIKEN-PR010205.txt +++ b/RIKEN/MSBNK-RIKEN-PR010205.txt @@ -10,10 +10,9 @@ CH$EXACT_MASS: 149.07015 CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1 CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 -CH$LINK: CHEBI CHEBI:1590 +CH$LINK: CHEBI CHEBI:38635 CH$LINK: KEGG C00913 CH$LINK: NIKKAJI J80.961F -CH$LINK: PUBCHEM 4168 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR030017.txt b/RIKEN/MSBNK-RIKEN-PR030017.txt index aa27b4e1dfc..27b2c16b3ad 100644 --- a/RIKEN/MSBNK-RIKEN-PR030017.txt +++ b/RIKEN/MSBNK-RIKEN-PR030017.txt @@ -8,16 +8,16 @@ CH$NAME: 2-Amino-3-hydroxybutyric acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent AC$INSTRUMENT_TYPE: CE-ESI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/RIKEN/MSBNK-RIKEN-PR100061.txt b/RIKEN/MSBNK-RIKEN-PR100061.txt index 6b53f031db7..4e65fae0a5e 100644 --- a/RIKEN/MSBNK-RIKEN-PR100061.txt +++ b/RIKEN/MSBNK-RIKEN-PR100061.txt @@ -14,7 +14,6 @@ CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 CH$LINK: CHEMSPIDER 1610 CH$LINK: KEGG C00913 -CH$LINK: PUBCHEM CID:1673 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters diff --git a/RIKEN/MSBNK-RIKEN-PR100062.txt b/RIKEN/MSBNK-RIKEN-PR100062.txt index 01f292fb2fb..6b10578bf2e 100644 --- a/RIKEN/MSBNK-RIKEN-PR100062.txt +++ b/RIKEN/MSBNK-RIKEN-PR100062.txt @@ -14,7 +14,6 @@ CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 CH$LINK: CHEMSPIDER 1610 CH$LINK: KEGG C00913 -CH$LINK: PUBCHEM CID:1673 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters diff --git a/RIKEN/MSBNK-RIKEN-PR100069.txt b/RIKEN/MSBNK-RIKEN-PR100069.txt index 5fc09646ae1..8c90d4a74c4 100644 --- a/RIKEN/MSBNK-RIKEN-PR100069.txt +++ b/RIKEN/MSBNK-RIKEN-PR100069.txt @@ -12,14 +12,14 @@ CH$NAME: Harmalol methyl ether CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 CH$LINK: KEGG C06536 CH$LINK: KNAPSACK C00001735 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN/MSBNK-RIKEN-PR100070.txt b/RIKEN/MSBNK-RIKEN-PR100070.txt index 7ec9d40e8b0..93c7338a91e 100644 --- a/RIKEN/MSBNK-RIKEN-PR100070.txt +++ b/RIKEN/MSBNK-RIKEN-PR100070.txt @@ -12,14 +12,14 @@ CH$NAME: Harmalol methyl ether CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 CH$LINK: KEGG C06536 CH$LINK: KNAPSACK C00001735 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN/MSBNK-RIKEN-PR100128.txt b/RIKEN/MSBNK-RIKEN-PR100128.txt index e3072004b80..f3f5c686359 100644 --- a/RIKEN/MSBNK-RIKEN-PR100128.txt +++ b/RIKEN/MSBNK-RIKEN-PR100128.txt @@ -12,14 +12,14 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.09536 -CH$SMILES: OC(=O)C(N)CCCC(N)C(O)=O -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 CH$LINK: CHEMSPIDER 842 -CH$LINK: KEGG C00666 +CH$LINK: KEGG C00680 CH$LINK: KNAPSACK C00007595(meso);C00007596(LL) -CH$LINK: PUBCHEM CID:865 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:99290 +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N CH$LINK: COMPTOX DTXSID10862237 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/RIKEN/MSBNK-RIKEN-PR100129.txt b/RIKEN/MSBNK-RIKEN-PR100129.txt index e8e9c88917c..bad7b6b8b08 100644 --- a/RIKEN/MSBNK-RIKEN-PR100129.txt +++ b/RIKEN/MSBNK-RIKEN-PR100129.txt @@ -12,14 +12,14 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.09536 -CH$SMILES: OC(=O)C(N)CCCC(N)C(O)=O -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 CH$LINK: CHEMSPIDER 842 -CH$LINK: KEGG C00666 +CH$LINK: KEGG C00680 CH$LINK: KNAPSACK C00007595(meso);C00007596(LL) -CH$LINK: PUBCHEM CID:865 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:99290 +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N CH$LINK: COMPTOX DTXSID10862237 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/RIKEN/MSBNK-RIKEN-PR100175.txt b/RIKEN/MSBNK-RIKEN-PR100175.txt index 1355fe172e4..987885f825b 100644 --- a/RIKEN/MSBNK-RIKEN-PR100175.txt +++ b/RIKEN/MSBNK-RIKEN-PR100175.txt @@ -13,16 +13,16 @@ CH$NAME: (2S,3R)-2-Amino-3-hydroxybutanoic Acid CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEMSPIDER 6051 CH$LINK: KAPPAVIEW KPC00736 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN/MSBNK-RIKEN-PR100315.txt b/RIKEN/MSBNK-RIKEN-PR100315.txt index b8381be121c..863c942b669 100644 --- a/RIKEN/MSBNK-RIKEN-PR100315.txt +++ b/RIKEN/MSBNK-RIKEN-PR100315.txt @@ -11,7 +11,7 @@ CH$NAME: (2S,3S)-2-Amino-3-hydroxybutyric Acid CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(O)C(N)C(O)=O +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEMSPIDER 89699 diff --git a/RIKEN/MSBNK-RIKEN-PR100490.txt b/RIKEN/MSBNK-RIKEN-PR100490.txt index a1290b80a7c..7e3aa0a91de 100644 --- a/RIKEN/MSBNK-RIKEN-PR100490.txt +++ b/RIKEN/MSBNK-RIKEN-PR100490.txt @@ -12,15 +12,15 @@ CH$NAME: N6-Dimethylallyladenine CH$COMPOUND_CLASS: Imidazopyrimidines CH$FORMULA: C10H13N5 CH$EXACT_MASS: 203.11710 -CH$SMILES: CC(C)=CCNC(=N2)C(N=1)C(N=C2)=NC1 -CH$IUPAC: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8H,4H2,1-2H3,(H,11,12,13,14,15) +CH$SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C +CH$IUPAC: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) CH$LINK: CAS 2365-40-4 CH$LINK: CHEMSPIDER 83222 CH$LINK: KAPPAVIEW KPC00636 CH$LINK: KEGG C04083 CH$LINK: KNAPSACK C00000094 CH$LINK: PUBCHEM CID:92180 -CH$LINK: INCHIKEY XVVUABVHOSCDJP-UHFFFAOYSA-N +CH$LINK: INCHIKEY HYVABZIGRDEKCD-UHFFFAOYSA-N AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN/MSBNK-RIKEN-PR100517.txt b/RIKEN/MSBNK-RIKEN-PR100517.txt index c23a76bc00d..131f5651541 100644 --- a/RIKEN/MSBNK-RIKEN-PR100517.txt +++ b/RIKEN/MSBNK-RIKEN-PR100517.txt @@ -12,14 +12,14 @@ CH$NAME: Harmalol methyl ether CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.11061 -CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 CH$LINK: KEGG C06536 CH$LINK: KNAPSACK C00001735 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN/MSBNK-RIKEN-PR100543.txt b/RIKEN/MSBNK-RIKEN-PR100543.txt index 519ae3cde5d..16c9b3b7f24 100644 --- a/RIKEN/MSBNK-RIKEN-PR100543.txt +++ b/RIKEN/MSBNK-RIKEN-PR100543.txt @@ -12,14 +12,14 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.09536 -CH$SMILES: OC(=O)C(N)CCCC(N)C(O)=O -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 CH$LINK: CHEMSPIDER 842 -CH$LINK: KEGG C00666 +CH$LINK: KEGG C00680 CH$LINK: KNAPSACK C00007595(meso);C00007596(LL) -CH$LINK: PUBCHEM CID:865 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:99290 +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N CH$LINK: COMPTOX DTXSID10862237 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/RIKEN/MSBNK-RIKEN-PR100553.txt b/RIKEN/MSBNK-RIKEN-PR100553.txt index 84771164f0c..99f9b6e049f 100644 --- a/RIKEN/MSBNK-RIKEN-PR100553.txt +++ b/RIKEN/MSBNK-RIKEN-PR100553.txt @@ -13,7 +13,7 @@ CH$FORMULA: C5H11O8P CH$EXACT_MASS: 230.01915 CH$SMILES: OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O CH$IUPAC: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1 -CH$LINK: CAS 4151-19-3 +CH$LINK: CAS 551-85-9 CH$LINK: CHEMSPIDER 388327 CH$LINK: KEGG C00199 CH$LINK: KNAPSACK C00019543 diff --git a/RIKEN/MSBNK-RIKEN-PR100587.txt b/RIKEN/MSBNK-RIKEN-PR100587.txt index 93c97bccc4d..1f7db2ffd56 100644 --- a/RIKEN/MSBNK-RIKEN-PR100587.txt +++ b/RIKEN/MSBNK-RIKEN-PR100587.txt @@ -13,16 +13,16 @@ CH$NAME: (2S,3R)-2-Amino-3-hydroxybutanoic Acid CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: C[C@H](O)[C@H](N)C(O)=O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEMSPIDER 6051 CH$LINK: KAPPAVIEW KPC00736 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N -CH$LINK: COMPTOX DTXSID10183151 +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N +CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN/MSBNK-RIKEN-PR100589.txt b/RIKEN/MSBNK-RIKEN-PR100589.txt index 98307a6008d..87f3aba89ee 100644 --- a/RIKEN/MSBNK-RIKEN-PR100589.txt +++ b/RIKEN/MSBNK-RIKEN-PR100589.txt @@ -14,9 +14,9 @@ CH$NAME: Maltotriose hydrate CH$COMPOUND_CLASS: Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 -CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 -CH$LINK: CAS 1109-28-0 +CH$LINK: CAS 113158-51-3 CH$LINK: CHEMSPIDER 388669 CH$LINK: KAPPAVIEW KPC00756 CH$LINK: KEGG C01835 diff --git a/RIKEN/MSBNK-RIKEN-PR100706.txt b/RIKEN/MSBNK-RIKEN-PR100706.txt index 47360519ece..1e058ed5448 100644 --- a/RIKEN/MSBNK-RIKEN-PR100706.txt +++ b/RIKEN/MSBNK-RIKEN-PR100706.txt @@ -13,9 +13,9 @@ CH$NAME: (Glc(alpha1-4)Glc(alpha1-4)Glc) CH$COMPOUND_CLASS: Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 -CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 -CH$LINK: CAS 1109-28-0 +CH$LINK: CAS 113158-51-3 CH$LINK: CHEMSPIDER 388669 CH$LINK: KAPPAVIEW KPC00756 CH$LINK: KEGG C01835 diff --git a/RIKEN/MSBNK-RIKEN-PR100747.txt b/RIKEN/MSBNK-RIKEN-PR100747.txt index 2f30d026cc7..933e54ce536 100644 --- a/RIKEN/MSBNK-RIKEN-PR100747.txt +++ b/RIKEN/MSBNK-RIKEN-PR100747.txt @@ -11,7 +11,7 @@ CH$NAME: (2S,3S)-2-Amino-3-hydroxybutyric Acid CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 -CH$SMILES: CC(O)C(N)C(O)=O +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: CHEMSPIDER 89699 diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-CB000274.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-CB000274.txt index a72d3158054..97b30ce9ab0 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-CB000274.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-CB000274.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.5078 -CH$SMILES: NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O -CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m1/s1 -CH$LINK: CAS 8063-07-8 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N +CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +CH$LINK: CAS 59-01-8 CH$LINK: CHEMSPIDER 5810 -CH$LINK: INCHIKEY SBUJHOSQTJFQJX-HZKXJDKASA-N -CH$LINK: PUBCHEM CID:16397788 +CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N +CH$LINK: PUBCHEM CID:6032 AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02073.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02073.txt index 4af30490c3d..acc0c9b2e73 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02073.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02073.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.5078 -CH$SMILES: NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O -CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m1/s1 -CH$LINK: CAS 8063-07-8 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N +CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +CH$LINK: CAS 59-01-8 CH$LINK: CHEMSPIDER 5810 -CH$LINK: INCHIKEY SBUJHOSQTJFQJX-HZKXJDKASA-N -CH$LINK: PUBCHEM CID:16397788 +CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N +CH$LINK: PUBCHEM CID:6032 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02074.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02074.txt index 95a4bc6e7ef..8fe458846a9 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02074.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02074.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.5078 -CH$SMILES: NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O -CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m1/s1 -CH$LINK: CAS 8063-07-8 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N +CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +CH$LINK: CAS 59-01-8 CH$LINK: CHEMSPIDER 5810 -CH$LINK: INCHIKEY SBUJHOSQTJFQJX-HZKXJDKASA-N -CH$LINK: PUBCHEM CID:16397788 +CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N +CH$LINK: PUBCHEM CID:6032 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02075.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02075.txt index 0a62b388eaa..ffa39fad6e7 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02075.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02075.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.5078 -CH$SMILES: NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O -CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m1/s1 -CH$LINK: CAS 8063-07-8 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N +CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +CH$LINK: CAS 59-01-8 CH$LINK: CHEMSPIDER 5810 -CH$LINK: INCHIKEY SBUJHOSQTJFQJX-HZKXJDKASA-N -CH$LINK: PUBCHEM CID:16397788 +CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N +CH$LINK: PUBCHEM CID:6032 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02076.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02076.txt index c2641659335..018438a6816 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02076.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA02076.txt @@ -8,12 +8,12 @@ CH$NAME: Kanamycin CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.5078 -CH$SMILES: NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O -CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m1/s1 -CH$LINK: CAS 8063-07-8 +CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N +CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +CH$LINK: CAS 59-01-8 CH$LINK: CHEMSPIDER 5810 -CH$LINK: INCHIKEY SBUJHOSQTJFQJX-HZKXJDKASA-N -CH$LINK: PUBCHEM CID:16397788 +CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N +CH$LINK: PUBCHEM CID:6032 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010601.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010601.txt index 3a5a8251a17..cebdf4368a2 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010601.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010601.txt @@ -21,7 +21,6 @@ CH$SMILES: CN1C=NC(=C2C1=NC=N2)N CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 CH$LINK: KEGG C00913 -CH$LINK: PUBCHEM CID:1673 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: TQD, Waters diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010602.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010602.txt index 008f57f874b..a91483a9583 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010602.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010602.txt @@ -21,7 +21,6 @@ CH$SMILES: CN1C=NC(=C2C1=NC=N2)N CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 CH$LINK: KEGG C00913 -CH$LINK: PUBCHEM CID:1673 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: TQD, Waters diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010603.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010603.txt index d91a0bd9dc6..7527b0b15cb 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010603.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS010603.txt @@ -21,7 +21,6 @@ CH$SMILES: CN1C=NC(=C2C1=NC=N2)N CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 CH$LINK: CAS 5142-23-4 CH$LINK: KEGG C00913 -CH$LINK: PUBCHEM CID:1673 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: TQD, Waters diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012501.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012501.txt index 426c8bafd86..976b3475ff9 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012501.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012501.txt @@ -20,12 +20,12 @@ CH$NAME: Dihydroharmine CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Halmala CLASS3 Harmalol CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.268 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012502.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012502.txt index caae7d259c3..bac36c7c67a 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012502.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012502.txt @@ -20,12 +20,12 @@ CH$NAME: Dihydroharmine CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Halmala CLASS3 Harmalol CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.268 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012503.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012503.txt index e0f1fd38d87..4da8879f914 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012503.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012503.txt @@ -20,12 +20,12 @@ CH$NAME: Dihydroharmine CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Halmala CLASS3 Harmalol CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.268 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012504.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012504.txt index b2a91b48b77..5c94287c392 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012504.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS012504.txt @@ -20,12 +20,12 @@ CH$NAME: Dihydroharmine CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Halmala CLASS3 Harmalol CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.268 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 CH$LINK: KEGG C06536 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020301.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020301.txt index d58156df505..b1836dd586a 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020301.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020301.txt @@ -20,12 +20,12 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pimelic acid CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.199 -CH$SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 -CH$LINK: KEGG C00666 -CH$LINK: PUBCHEM CID:865 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: KEGG C00680 +CH$LINK: PUBCHEM CID:99290 +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020302.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020302.txt index d75d964be63..87ef64eb992 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020302.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020302.txt @@ -20,12 +20,12 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pimelic acid CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.199 -CH$SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 -CH$LINK: KEGG C00666 -CH$LINK: PUBCHEM CID:865 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: KEGG C00680 +CH$LINK: PUBCHEM CID:99290 +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020303.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020303.txt index cb215ef4f9c..3da08af117a 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020303.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020303.txt @@ -20,12 +20,12 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pimelic acid CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.199 -CH$SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 -CH$LINK: KEGG C00666 -CH$LINK: PUBCHEM CID:865 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: KEGG C00680 +CH$LINK: PUBCHEM CID:99290 +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020304.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020304.txt index 7b762215328..400d27b071e 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020304.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020304.txt @@ -20,12 +20,12 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pimelic acid CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.199 -CH$SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 -CH$LINK: KEGG C00666 -CH$LINK: PUBCHEM CID:865 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: KEGG C00680 +CH$LINK: PUBCHEM CID:99290 +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020305.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020305.txt index 7f6355632fd..0f2b779dcf0 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020305.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS020305.txt @@ -20,12 +20,12 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pimelic acid CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.199 -CH$SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 -CH$LINK: KEGG C00666 -CH$LINK: PUBCHEM CID:865 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: KEGG C00680 +CH$LINK: PUBCHEM CID:99290 +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028901.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028901.txt index 806a7d41246..d10c3020d87 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028901.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028901.txt @@ -21,12 +21,12 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.12 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: KEGG C00188 CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028902.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028902.txt index 95672ce7f8d..792ce0d7f9a 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028902.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028902.txt @@ -21,12 +21,12 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.12 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: KEGG C00188 CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028903.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028903.txt index ba2298cf1a6..4c72f8662d8 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028903.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS028903.txt @@ -21,12 +21,12 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.12 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: KEGG C00188 CH$LINK: PUBCHEM CID:6288 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029501.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029501.txt index 82f3a6eba37..71ae655779b 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029501.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029501.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029502.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029502.txt index 54584de551c..4a88d6b825e 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029502.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029502.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029503.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029503.txt index a71868a4a9a..a1f06f6322b 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029503.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029503.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029505.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029505.txt index 0c9cfe43c0c..4b006f391fb 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029505.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029505.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029506.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029506.txt index 7fb81e71c2e..bee40a0bc89 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029506.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS029506.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054801.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054801.txt index 58492bb7c6d..9fcf1e40536 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054801.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054801.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054802.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054802.txt index 38cf20d1cd5..e126660301c 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054802.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054802.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054803.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054803.txt index 0f3508147c4..b9849f8e0fb 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054803.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054803.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054804.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054804.txt index 84750dd333c..73cd2c9de53 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054804.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054804.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054805.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054805.txt index fe89394545c..931423d729e 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054805.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054805.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054807.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054807.txt index 076bfb37964..329e9fb1385 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054807.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054807.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054808.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054808.txt index efa6354525b..ca7dc75ddef 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054808.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS054808.txt @@ -21,12 +21,12 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 CH$LINK: KEGG C01835 CH$LINK: PUBCHEM CID:439586 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069501.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069501.txt index 127dcd4c8a2..0935b7116d5 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069501.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069501.txt @@ -19,12 +19,12 @@ CH$NAME: (2S,3S)-2-Amino-3-hydroxybutyric Acid CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.12 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: KEGG C05519 CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069502.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069502.txt index 620e22c218a..d3803543f38 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069502.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069502.txt @@ -19,12 +19,12 @@ CH$NAME: (2S,3S)-2-Amino-3-hydroxybutyric Acid CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.12 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: KEGG C05519 CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069503.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069503.txt index 9d25c5c5544..da4bee3b26f 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069503.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS069503.txt @@ -19,12 +19,12 @@ CH$NAME: (2S,3S)-2-Amino-3-hydroxybutyric Acid CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.12 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 CH$LINK: KEGG C05519 CH$LINK: PUBCHEM CID:99289 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT101250.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT101250.txt index b405fae34bb..1300362be5e 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT101250.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT101250.txt @@ -15,10 +15,10 @@ CH$NAME: Dihydroharmine CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Halmala CLASS3 Harmalol CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.268 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT101253.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT101253.txt index abeaaeb522e..2b2afdad66c 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT101253.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT101253.txt @@ -15,10 +15,10 @@ CH$NAME: Dihydroharmine CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Halmala CLASS3 Harmalol CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.268 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102030.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102030.txt index acf18b46cad..d5b786f077a 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102030.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102030.txt @@ -15,10 +15,10 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pimelic acid CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.199 -CH$SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102033.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102033.txt index 3e4435070df..4557be30eff 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102033.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102033.txt @@ -15,10 +15,10 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pimelic acid CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.199 -CH$SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102890.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102890.txt index b1331739ff3..ca04d7f52f2 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102890.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT102890.txt @@ -16,10 +16,10 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.12 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT106950.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT106950.txt index 026c18314f3..99f7a391260 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT106950.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT106950.txt @@ -14,10 +14,10 @@ CH$NAME: allo-Thr CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.12 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT201250.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT201250.txt index 51f9d03977c..5d8ae05bf60 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT201250.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT201250.txt @@ -15,10 +15,10 @@ CH$NAME: Dihydroharmine CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Halmala CLASS3 Harmalol CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.268 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 CH$LINK: CAS 304-21-2 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202030.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202030.txt index 65af9d9f64b..4db9a84e8b0 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202030.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202030.txt @@ -15,10 +15,10 @@ CH$NAME: DL-2,6-Diaminopimelate CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pimelic acid CH$FORMULA: C7H14N2O4 CH$EXACT_MASS: 190.199 -CH$SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N -CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) +CH$SMILES: C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CAS 583-93-7 -CH$LINK: INCHIKEY GMKMEZVLHJARHF-UHFFFAOYSA-N +CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202240.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202240.txt index aa2fb75c8a0..d12c3e3de14 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202240.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202240.txt @@ -13,10 +13,10 @@ CH$NAME: [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Ribulose phosphate CH$FORMULA: C5H11O8P CH$EXACT_MASS: 230.111 -CH$SMILES: C(C(C(C(=O)CO)O)O)OP(=O)(O)O -CH$IUPAC: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12) -CH$LINK: CAS 4151-19-3 -CH$LINK: INCHIKEY FNZLKVNUWIIPSJ-UHFFFAOYSA-N +CH$SMILES: C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O +CH$IUPAC: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1 +CH$LINK: CAS 551-85-9 +CH$LINK: INCHIKEY FNZLKVNUWIIPSJ-UHNVWZDZSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202890.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202890.txt index 75fdd249d06..e9ad1251374 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202890.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202890.txt @@ -16,10 +16,10 @@ CH$NAME: L-Threonine CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.12 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$SMILES: C[C@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202950.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202950.txt index 9cc727ff79a..45c4f28db92 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202950.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT202950.txt @@ -16,10 +16,10 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT205480.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT205480.txt index 95b17038a10..9093db17f3f 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT205480.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT205480.txt @@ -16,10 +16,10 @@ CH$NAME: Maltotriose CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.438 -CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O -CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 -CH$LINK: CAS 1109-28-0 -CH$LINK: INCHIKEY FYGDTMLNYKFZSV-UHFFFAOYSA-N +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O +CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +CH$LINK: CAS 113158-51-3 +CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT206950.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT206950.txt index 6d513fddf86..60cfd373b3e 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT206950.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT206950.txt @@ -14,10 +14,10 @@ CH$NAME: allo-Thr CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.12 -CH$SMILES: CC(C(C(=O)O)N)O -CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$SMILES: C[C@@H]([C@@H](C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 CH$LINK: CAS 28954-12-3 -CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00065.txt b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00065.txt index df20bf46351..f99e7549e59 100644 --- a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00065.txt +++ b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00065.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.110613 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00072.txt b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00072.txt index 6de5d6091b6..9bcd6307fd4 100644 --- a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00072.txt +++ b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00072.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.110613 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00079.txt b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00079.txt index 40de52eef3b..7df5911a6a9 100644 --- a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00079.txt +++ b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00079.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.110613 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00086.txt b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00086.txt index 6f53b867a8e..0bde8602bf0 100644 --- a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00086.txt +++ b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00086.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.110613 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00090.txt b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00090.txt index 015ff7b99e2..172c0224f19 100644 --- a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00090.txt +++ b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00090.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.110613 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00094.txt b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00094.txt index 3dbd3625321..9cecf9e7e26 100644 --- a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00094.txt +++ b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML00094.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.110613 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81350.txt b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81350.txt index 85b763f935c..a9cfa3fc9b4 100644 --- a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81350.txt +++ b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81350.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.110613 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81351.txt b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81351.txt index 27ad0adaa18..57863c20c5d 100644 --- a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81351.txt +++ b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81351.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.110613 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81352.txt b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81352.txt index a3cdbfb9ae5..ccf8dac44f2 100644 --- a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81352.txt +++ b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81352.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.110613 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-APCI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81353.txt b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81353.txt index bdba689485a..0da3591dae4 100644 --- a/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81353.txt +++ b/Washington_State_Univ/MSBNK-Washington_State_Univ-BML81353.txt @@ -8,12 +8,12 @@ CH$NAME: Harmaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H14N2O CH$EXACT_MASS: 214.110613 -CH$SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1 -CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 -CH$LINK: CAS 6027-98-1 +CH$SMILES: N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C +CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 +CH$LINK: CAS 304-21-2 CH$LINK: CHEMSPIDER 4444444 -CH$LINK: PUBCHEM CID:5280951 -CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3564 +CH$LINK: INCHIKEY RERZNCLIYCABFS-UHFFFAOYSA-N AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-APCI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/Waters/MSBNK-Waters-WA001382.txt b/Waters/MSBNK-Waters-WA001382.txt index 741654bdb0b..ab29cd79be3 100644 --- a/Waters/MSBNK-Waters-WA001382.txt +++ b/Waters/MSBNK-Waters-WA001382.txt @@ -7,7 +7,7 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N diff --git a/Waters/MSBNK-Waters-WA001383.txt b/Waters/MSBNK-Waters-WA001383.txt index 119865d39cd..6de46ea641f 100644 --- a/Waters/MSBNK-Waters-WA001383.txt +++ b/Waters/MSBNK-Waters-WA001383.txt @@ -7,7 +7,7 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N diff --git a/Waters/MSBNK-Waters-WA001384.txt b/Waters/MSBNK-Waters-WA001384.txt index 2b724170054..a224206662d 100644 --- a/Waters/MSBNK-Waters-WA001384.txt +++ b/Waters/MSBNK-Waters-WA001384.txt @@ -7,7 +7,7 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N diff --git a/Waters/MSBNK-Waters-WA001385.txt b/Waters/MSBNK-Waters-WA001385.txt index 8d8cb95173a..9a66a5a3219 100644 --- a/Waters/MSBNK-Waters-WA001385.txt +++ b/Waters/MSBNK-Waters-WA001385.txt @@ -7,7 +7,7 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N diff --git a/Waters/MSBNK-Waters-WA001386.txt b/Waters/MSBNK-Waters-WA001386.txt index 882da64db3e..867b2c2aea5 100644 --- a/Waters/MSBNK-Waters-WA001386.txt +++ b/Waters/MSBNK-Waters-WA001386.txt @@ -7,7 +7,7 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N diff --git a/Waters/MSBNK-Waters-WA001387.txt b/Waters/MSBNK-Waters-WA001387.txt index bb1b5f263fa..4aa994365ac 100644 --- a/Waters/MSBNK-Waters-WA001387.txt +++ b/Waters/MSBNK-Waters-WA001387.txt @@ -7,7 +7,7 @@ CH$NAME: Minocycline CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H27N3O7 CH$EXACT_MASS: 457.18490 -CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1 +CH$SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(N(C)C)C=CC4O)[H])[H] CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CH$LINK: CAS 10118-90-8 CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N diff --git a/legacy.blacklist b/legacy.blacklist index c568c6a5b66..c325d0ebb55 100644 --- a/legacy.blacklist +++ b/legacy.blacklist @@ -4650,15 +4650,6 @@ Fiocruz/MSBNK-Fiocruz-FIO00531.txt Fiocruz/MSBNK-Fiocruz-FIO00532.txt Fiocruz/MSBNK-Fiocruz-FIO00533.txt Fiocruz/MSBNK-Fiocruz-FIO00534.txt -Fiocruz/MSBNK-Fiocruz-FIO00544.txt -Fiocruz/MSBNK-Fiocruz-FIO00545.txt -Fiocruz/MSBNK-Fiocruz-FIO00546.txt -Fiocruz/MSBNK-Fiocruz-FIO00547.txt -Fiocruz/MSBNK-Fiocruz-FIO00548.txt -Fiocruz/MSBNK-Fiocruz-FIO00549.txt -Fiocruz/MSBNK-Fiocruz-FIO00550.txt -Fiocruz/MSBNK-Fiocruz-FIO00551.txt -Fiocruz/MSBNK-Fiocruz-FIO00552.txt Fiocruz/MSBNK-Fiocruz-FIO00553.txt Fiocruz/MSBNK-Fiocruz-FIO00554.txt Fiocruz/MSBNK-Fiocruz-FIO00555.txt @@ -5063,9 +5054,6 @@ GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00021.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00022.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00023.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00026.txt -GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00027.txt -GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00036.txt -GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00037.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00038.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00039.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00046.txt @@ -5075,8 +5063,6 @@ GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00073.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00081.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00085.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00086.txt -GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00088.txt -GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00089.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00098.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00099.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00102.txt @@ -5086,7 +5072,6 @@ GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00110.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00112.txt GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00145.txt Kazusa/MSBNK-Kazusa-KZ000019.txt -Kazusa/MSBNK-Kazusa-KZ000022.txt Kazusa/MSBNK-Kazusa-KZ000023.txt Kazusa/MSBNK-Kazusa-KZ000026.txt Kazusa/MSBNK-Kazusa-KZ000028.txt @@ -5107,8 +5092,6 @@ Kazusa/MSBNK-Kazusa-KZ000116.txt Kazusa/MSBNK-Kazusa-KZ000130.txt Kazusa/MSBNK-Kazusa-KZ000131.txt Kazusa/MSBNK-Kazusa-KZ000133.txt -Kazusa/MSBNK-Kazusa-KZ000134.txt -Kazusa/MSBNK-Kazusa-KZ000135.txt Kazusa/MSBNK-Kazusa-KZ000148.txt Kazusa/MSBNK-Kazusa-KZ000149.txt Kazusa/MSBNK-Kazusa-KZ000150.txt @@ -5137,9 +5120,6 @@ Kazusa/MSBNK-Kazusa-KZ000227.txt Kazusa/MSBNK-Kazusa-KZ000229.txt Kazusa/MSBNK-Kazusa-KZ000237.txt Kazusa/MSBNK-Kazusa-KZ000238.txt -Kazusa/MSBNK-Kazusa-KZ000239.txt -Kazusa/MSBNK-Kazusa-KZ000242.txt -Kazusa/MSBNK-Kazusa-KZ000243.txt Kazusa/MSBNK-Kazusa-KZ000263.txt Keio_Univ/MSBNK-Keio_Univ-KO000021.txt Keio_Univ/MSBNK-Keio_Univ-KO000022.txt @@ -5291,7 +5271,6 @@ Keio_Univ/MSBNK-Keio_Univ-KO000650.txt Keio_Univ/MSBNK-Keio_Univ-KO000651.txt Keio_Univ/MSBNK-Keio_Univ-KO000652.txt Keio_Univ/MSBNK-Keio_Univ-KO000653.txt -Keio_Univ/MSBNK-Keio_Univ-KO000744.txt Keio_Univ/MSBNK-Keio_Univ-KO000745.txt Keio_Univ/MSBNK-Keio_Univ-KO000746.txt Keio_Univ/MSBNK-Keio_Univ-KO000747.txt @@ -5427,11 +5406,6 @@ Keio_Univ/MSBNK-Keio_Univ-KO001478.txt Keio_Univ/MSBNK-Keio_Univ-KO001479.txt Keio_Univ/MSBNK-Keio_Univ-KO001480.txt Keio_Univ/MSBNK-Keio_Univ-KO001481.txt -Keio_Univ/MSBNK-Keio_Univ-KO001492.txt -Keio_Univ/MSBNK-Keio_Univ-KO001493.txt -Keio_Univ/MSBNK-Keio_Univ-KO001494.txt -Keio_Univ/MSBNK-Keio_Univ-KO001495.txt -Keio_Univ/MSBNK-Keio_Univ-KO001496.txt Keio_Univ/MSBNK-Keio_Univ-KO001523.txt Keio_Univ/MSBNK-Keio_Univ-KO001524.txt Keio_Univ/MSBNK-Keio_Univ-KO001525.txt @@ -5762,16 +5736,6 @@ Keio_Univ/MSBNK-Keio_Univ-KO003064.txt Keio_Univ/MSBNK-Keio_Univ-KO003065.txt Keio_Univ/MSBNK-Keio_Univ-KO003066.txt Keio_Univ/MSBNK-Keio_Univ-KO003067.txt -Keio_Univ/MSBNK-Keio_Univ-KO003257.txt -Keio_Univ/MSBNK-Keio_Univ-KO003258.txt -Keio_Univ/MSBNK-Keio_Univ-KO003259.txt -Keio_Univ/MSBNK-Keio_Univ-KO003260.txt -Keio_Univ/MSBNK-Keio_Univ-KO003261.txt -Keio_Univ/MSBNK-Keio_Univ-KO003262.txt -Keio_Univ/MSBNK-Keio_Univ-KO003263.txt -Keio_Univ/MSBNK-Keio_Univ-KO003264.txt -Keio_Univ/MSBNK-Keio_Univ-KO003265.txt -Keio_Univ/MSBNK-Keio_Univ-KO003266.txt Keio_Univ/MSBNK-Keio_Univ-KO003287.txt Keio_Univ/MSBNK-Keio_Univ-KO003288.txt Keio_Univ/MSBNK-Keio_Univ-KO003289.txt @@ -5827,11 +5791,6 @@ Keio_Univ/MSBNK-Keio_Univ-KO003558.txt Keio_Univ/MSBNK-Keio_Univ-KO003559.txt Keio_Univ/MSBNK-Keio_Univ-KO003560.txt Keio_Univ/MSBNK-Keio_Univ-KO003561.txt -Keio_Univ/MSBNK-Keio_Univ-KO003562.txt -Keio_Univ/MSBNK-Keio_Univ-KO003563.txt -Keio_Univ/MSBNK-Keio_Univ-KO003564.txt -Keio_Univ/MSBNK-Keio_Univ-KO003565.txt -Keio_Univ/MSBNK-Keio_Univ-KO003566.txt Keio_Univ/MSBNK-Keio_Univ-KO003567.txt Keio_Univ/MSBNK-Keio_Univ-KO003568.txt Keio_Univ/MSBNK-Keio_Univ-KO003569.txt @@ -6029,8 +5988,6 @@ Keio_Univ/MSBNK-Keio_Univ-KO008982.txt Keio_Univ/MSBNK-Keio_Univ-KO008983.txt Keio_Univ/MSBNK-Keio_Univ-KO008984.txt Keio_Univ/MSBNK-Keio_Univ-KO008985.txt -Keio_Univ/MSBNK-Keio_Univ-KO009014.txt -Keio_Univ/MSBNK-Keio_Univ-KO009015.txt Keio_Univ/MSBNK-Keio_Univ-KO009038.txt Keio_Univ/MSBNK-Keio_Univ-KO009039.txt Keio_Univ/MSBNK-Keio_Univ-KO009042.txt @@ -6039,11 +5996,6 @@ Keio_Univ/MSBNK-Keio_Univ-KO009047.txt Keio_Univ/MSBNK-Keio_Univ-KO009048.txt Keio_Univ/MSBNK-Keio_Univ-KO009049.txt Keio_Univ/MSBNK-Keio_Univ-KO009050.txt -Keio_Univ/MSBNK-Keio_Univ-KO009051.txt -Keio_Univ/MSBNK-Keio_Univ-KO009052.txt -Keio_Univ/MSBNK-Keio_Univ-KO009053.txt -Keio_Univ/MSBNK-Keio_Univ-KO009054.txt -Keio_Univ/MSBNK-Keio_Univ-KO009055.txt Keio_Univ/MSBNK-Keio_Univ-KO009069.txt Keio_Univ/MSBNK-Keio_Univ-KO009070.txt Keio_Univ/MSBNK-Keio_Univ-KO009071.txt @@ -6206,9 +6158,7 @@ Kyoto_Univ/MSBNK-Kyoto_Univ-CA000114.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000115.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000116.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000117.txt -Kyoto_Univ/MSBNK-Kyoto_Univ-CA000118.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000119.txt -Kyoto_Univ/MSBNK-Kyoto_Univ-CA000120.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000121.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000123.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000124.txt @@ -6230,7 +6180,6 @@ Kyoto_Univ/MSBNK-Kyoto_Univ-CA000139.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000140.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000141.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000143.txt -Kyoto_Univ/MSBNK-Kyoto_Univ-CA000144.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000145.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000146.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000147.txt @@ -6242,7 +6191,6 @@ Kyoto_Univ/MSBNK-Kyoto_Univ-CA000152.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000153.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000154.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000155.txt -Kyoto_Univ/MSBNK-Kyoto_Univ-CA000156.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000157.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000158.txt Kyoto_Univ/MSBNK-Kyoto_Univ-CA000159.txt @@ -6315,12 +6263,10 @@ Metabolon/MSBNK-Metabolon-MT000095.txt Metabolon/MSBNK-Metabolon-MT000096.txt Metabolon/MSBNK-Metabolon-MT000101.txt Metabolon/MSBNK-Metabolon-MT000103.txt -Metabolon/MSBNK-Metabolon-MT000105.txt Metabolon/MSBNK-Metabolon-MT000107.txt Metabolon/MSBNK-Metabolon-MT000108.txt Metabolon/MSBNK-Metabolon-MT000109.txt Metabolon/MSBNK-Metabolon-MT000110.txt -Metabolon/MSBNK-Metabolon-MT000111.txt Metabolon/MSBNK-Metabolon-MT000114.txt Metabolon/MSBNK-Metabolon-MT000115.txt Metabolon/MSBNK-Metabolon-MT000116.txt @@ -6563,8 +6509,6 @@ NAIST/MSBNK-NAIST-KNA00021.txt NAIST/MSBNK-NAIST-KNA00022.txt NAIST/MSBNK-NAIST-KNA00023.txt NAIST/MSBNK-NAIST-KNA00024.txt -NAIST/MSBNK-NAIST-KNA00029.txt -NAIST/MSBNK-NAIST-KNA00030.txt NAIST/MSBNK-NAIST-KNA00037.txt NAIST/MSBNK-NAIST-KNA00040.txt NAIST/MSBNK-NAIST-KNA00045.txt @@ -6598,10 +6542,6 @@ NAIST/MSBNK-NAIST-KNA00248.txt NAIST/MSBNK-NAIST-KNA00249.txt NAIST/MSBNK-NAIST-KNA00250.txt NAIST/MSBNK-NAIST-KNA00251.txt -NAIST/MSBNK-NAIST-KNA00252.txt -NAIST/MSBNK-NAIST-KNA00253.txt -NAIST/MSBNK-NAIST-KNA00254.txt -NAIST/MSBNK-NAIST-KNA00255.txt NAIST/MSBNK-NAIST-KNA00264.txt NAIST/MSBNK-NAIST-KNA00265.txt NAIST/MSBNK-NAIST-KNA00266.txt @@ -6664,8 +6604,6 @@ NAIST/MSBNK-NAIST-KNA00644.txt NAIST/MSBNK-NAIST-KNA00645.txt NAIST/MSBNK-NAIST-KNA00646.txt NAIST/MSBNK-NAIST-KNA00647.txt -NAIST/MSBNK-NAIST-KNA00648.txt -NAIST/MSBNK-NAIST-KNA00649.txt NAIST/MSBNK-NAIST-KNA00660.txt NAIST/MSBNK-NAIST-KNA00661.txt NAIST/MSBNK-NAIST-KNA00662.txt @@ -7164,7 +7102,6 @@ Osaka_Univ/MSBNK-Osaka_Univ-OUF00095.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00104.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00105.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00106.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00112.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00120.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00123.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00129.txt @@ -7175,13 +7112,7 @@ Osaka_Univ/MSBNK-Osaka_Univ-OUF00144.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00149.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00150.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00154.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00156.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00157.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00162.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00163.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00164.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00165.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00166.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00169.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00170.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00171.txt @@ -7193,13 +7124,10 @@ Osaka_Univ/MSBNK-Osaka_Univ-OUF00200.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00202.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00203.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00204.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00205.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00206.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00208.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00209.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00211.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00212.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00213.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00215.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00217.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00218.txt @@ -7226,12 +7154,9 @@ Osaka_Univ/MSBNK-Osaka_Univ-OUF00323.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00324.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00327.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00328.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00331.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00332.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00335.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00339.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00342.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00343.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00344.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00345.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00346.txt @@ -7245,8 +7170,6 @@ Osaka_Univ/MSBNK-Osaka_Univ-OUF00370.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00371.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00373.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00374.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00396.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00397.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00398.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00399.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00405.txt @@ -7270,7 +7193,6 @@ Osaka_Univ/MSBNK-Osaka_Univ-OUF00500.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00501.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF01000.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF01002.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF01006.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF01010.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF01013.txt @@ -7528,8 +7450,6 @@ RIKEN/MSBNK-RIKEN-PR010057.txt RIKEN/MSBNK-RIKEN-PR010063.txt RIKEN/MSBNK-RIKEN-PR010067.txt RIKEN/MSBNK-RIKEN-PR010068.txt -RIKEN/MSBNK-RIKEN-PR010071.txt -RIKEN/MSBNK-RIKEN-PR010072.txt RIKEN/MSBNK-RIKEN-PR010075.txt RIKEN/MSBNK-RIKEN-PR010079.txt RIKEN/MSBNK-RIKEN-PR010080.txt @@ -7544,7 +7464,6 @@ RIKEN/MSBNK-RIKEN-PR010123.txt RIKEN/MSBNK-RIKEN-PR010128.txt RIKEN/MSBNK-RIKEN-PR010143.txt RIKEN/MSBNK-RIKEN-PR010144.txt -RIKEN/MSBNK-RIKEN-PR010145.txt RIKEN/MSBNK-RIKEN-PR010154.txt RIKEN/MSBNK-RIKEN-PR010172.txt RIKEN/MSBNK-RIKEN-PR010173.txt @@ -7844,7 +7763,6 @@ RIKEN/MSBNK-RIKEN-PR100299.txt RIKEN/MSBNK-RIKEN-PR100304.txt RIKEN/MSBNK-RIKEN-PR100305.txt RIKEN/MSBNK-RIKEN-PR100313.txt -RIKEN/MSBNK-RIKEN-PR100315.txt RIKEN/MSBNK-RIKEN-PR100317.txt RIKEN/MSBNK-RIKEN-PR100319.txt RIKEN/MSBNK-RIKEN-PR100320.txt @@ -7944,7 +7862,6 @@ RIKEN/MSBNK-RIKEN-PR100579.txt RIKEN/MSBNK-RIKEN-PR100582.txt RIKEN/MSBNK-RIKEN-PR100585.txt RIKEN/MSBNK-RIKEN-PR100586.txt -RIKEN/MSBNK-RIKEN-PR100589.txt RIKEN/MSBNK-RIKEN-PR100592.txt RIKEN/MSBNK-RIKEN-PR100593.txt RIKEN/MSBNK-RIKEN-PR100597.txt @@ -7986,7 +7903,6 @@ RIKEN/MSBNK-RIKEN-PR100695.txt RIKEN/MSBNK-RIKEN-PR100700.txt RIKEN/MSBNK-RIKEN-PR100703.txt RIKEN/MSBNK-RIKEN-PR100705.txt -RIKEN/MSBNK-RIKEN-PR100706.txt RIKEN/MSBNK-RIKEN-PR100710.txt RIKEN/MSBNK-RIKEN-PR100711.txt RIKEN/MSBNK-RIKEN-PR100712.txt @@ -8003,7 +7919,6 @@ RIKEN/MSBNK-RIKEN-PR100734.txt RIKEN/MSBNK-RIKEN-PR100735.txt RIKEN/MSBNK-RIKEN-PR100737.txt RIKEN/MSBNK-RIKEN-PR100738.txt -RIKEN/MSBNK-RIKEN-PR100747.txt RIKEN/MSBNK-RIKEN-PR100748.txt RIKEN/MSBNK-RIKEN-PR100749.txt RIKEN/MSBNK-RIKEN-PR100751.txt @@ -8716,12 +8631,6 @@ Waters/MSBNK-Waters-WA001367.txt Waters/MSBNK-Waters-WA001368.txt Waters/MSBNK-Waters-WA001369.txt Waters/MSBNK-Waters-WA001370.txt -Waters/MSBNK-Waters-WA001382.txt -Waters/MSBNK-Waters-WA001383.txt -Waters/MSBNK-Waters-WA001384.txt -Waters/MSBNK-Waters-WA001385.txt -Waters/MSBNK-Waters-WA001386.txt -Waters/MSBNK-Waters-WA001387.txt Waters/MSBNK-Waters-WA001396.txt Waters/MSBNK-Waters-WA001397.txt Waters/MSBNK-Waters-WA001398.txt