Change PubChem SID to CID and fix compound info

MassBank · Feb 4, 2025 · 90fdf6f · 90fdf6f
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diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU111501.txt b/Athens_Univ/MSBNK-Athens_Univ-AU111501.txt
@@ -11,7 +11,7 @@ CH$NAME: 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCc1ccc(o1)CN(C)C
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
 CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: PUBCHEM CID:5039

diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU111502.txt b/Athens_Univ/MSBNK-Athens_Univ-AU111502.txt
@@ -11,13 +11,13 @@ CH$NAME: (E)-1-N`-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1412616
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: KEGG D00422
-CH$LINK: PUBCHEM CID:3001055
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: PUBCHEM CID:5039
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 2272523
 AC$INSTRUMENT: Bruker maXis Impact
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF

diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU111503.txt b/Athens_Univ/MSBNK-Athens_Univ-AU111503.txt
@@ -11,13 +11,13 @@ CH$NAME: (E)-1-N`-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1412616
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: KEGG D00422
-CH$LINK: PUBCHEM CID:3001055
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: PUBCHEM CID:5039
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 2272523
 AC$INSTRUMENT: Bruker maXis Impact
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF

diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU111504.txt b/Athens_Univ/MSBNK-Athens_Univ-AU111504.txt
@@ -11,13 +11,13 @@ CH$NAME: (E)-1-N`-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1412616
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: KEGG D00422
-CH$LINK: PUBCHEM CID:3001055
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: PUBCHEM CID:5039
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 2272523
 AC$INSTRUMENT: Bruker maXis Impact
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF

diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU111505.txt b/Athens_Univ/MSBNK-Athens_Univ-AU111505.txt
@@ -11,13 +11,13 @@ CH$NAME: (E)-1-N`-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1412616
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: KEGG D00422
-CH$LINK: PUBCHEM CID:3001055
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: PUBCHEM CID:5039
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 2272523
 AC$INSTRUMENT: Bruker maXis Impact
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF

diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU111506.txt b/Athens_Univ/MSBNK-Athens_Univ-AU111506.txt
@@ -11,13 +11,13 @@ CH$NAME: (E)-1-N`-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1412616
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: KEGG D00422
-CH$LINK: PUBCHEM CID:3001055
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: PUBCHEM CID:5039
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 2272523
 AC$INSTRUMENT: Bruker maXis Impact
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF

diff --git a/Eawag/MSBNK-Eawag-EA019601.txt b/Eawag/MSBNK-Eawag-EA019601.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019602.txt b/Eawag/MSBNK-Eawag-EA019602.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019603.txt b/Eawag/MSBNK-Eawag-EA019603.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019604.txt b/Eawag/MSBNK-Eawag-EA019604.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019605.txt b/Eawag/MSBNK-Eawag-EA019605.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019606.txt b/Eawag/MSBNK-Eawag-EA019606.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019607.txt b/Eawag/MSBNK-Eawag-EA019607.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019608.txt b/Eawag/MSBNK-Eawag-EA019608.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019609.txt b/Eawag/MSBNK-Eawag-EA019609.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019610.txt b/Eawag/MSBNK-Eawag-EA019610.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019611.txt b/Eawag/MSBNK-Eawag-EA019611.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019612.txt b/Eawag/MSBNK-Eawag-EA019612.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019613.txt b/Eawag/MSBNK-Eawag-EA019613.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019614.txt b/Eawag/MSBNK-Eawag-EA019614.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019651.txt b/Eawag/MSBNK-Eawag-EA019651.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT

diff --git a/Eawag/MSBNK-Eawag-EA019652.txt b/Eawag/MSBNK-Eawag-EA019652.txt
@@ -12,14 +12,14 @@ CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-m
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C13H22N4O3S
 CH$EXACT_MASS: 314.1413
-CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
-CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
+CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
+CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
 CH$LINK: CAS 66357-35-5
 CH$LINK: CHEBI CHEBI:8776
 CH$LINK: HMDB HMDB01930
 CH$LINK: KEGG D00422
 CH$LINK: PUBCHEM CID:5039
-CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
+CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N
 CH$LINK: CHEMSPIDER 4863
 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
 AC$INSTRUMENT_TYPE: LC-ESI-ITFT