Change PubChem SID to CID and fix compound info

MassBank · Feb 3, 2025 · 518a4bb · 518a4bb
1 parent 425716f
commit 518a4bb
Show file tree

Hide file tree

Showing 57 changed files with 110 additions and 110 deletions.
diff --git a/RIKEN/MSBNK-RIKEN-PR020005.txt b/RIKEN/MSBNK-RIKEN-PR020005.txt
@@ -4,21 +4,20 @@ DATE: 2016.01.19 (Created 2006.12.27, modified 2011.05.06)
 AUTHORS: Tohge T, Plant Science Center, RIKEN.
 LICENSE: CC BY-SA
 CH$NAME: 2-propenyl glucosinolate
-CH$NAME: Sinigrin
-CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
+CH$NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate
 CH$NAME: sinigrin
-CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfooxy-carbonimidoyl)sulfanyl-oxane
+CH$NAME: (1Z)-N-(Sulfooxy)but-3-enimidoyl 1-thio-β-D-glucopyranoside
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C10H17NO9S2
 CH$EXACT_MASS: 359.03447
-CH$SMILES: C=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
-CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1
-CH$LINK: CAS 3952-98-5 534-69-0
-CH$LINK: CHEBI CHEBI:9162
+CH$SMILES: C=CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
+CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1
+CH$LINK: CAS 534-69-0
+CH$LINK: CHEBI CHEBI:79317
 CH$LINK: KEGG C08427
 CH$LINK: NIKKAJI J9.587G
-CH$LINK: PUBCHEM SID:10622 CID:656569
-CH$LINK: INCHIKEY PHZOWSSBXJXFOR-HOQQJHGQSA-N
+CH$LINK: PUBCHEM CID:5486549
+CH$LINK: INCHIKEY PHZOWSSBXJXFOR-GLVDENFASA-N
 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS

diff --git a/RIKEN/MSBNK-RIKEN-PR020025.txt b/RIKEN/MSBNK-RIKEN-PR020025.txt
@@ -4,19 +4,19 @@ DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
 AUTHORS: Tohge T, Plant Science Center, RIKEN.
 LICENSE: CC BY-SA
 CH$NAME: 4-Methylthiobutyl glucosinolate
-CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-(4-methylsulfanylbutyl)-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
+CH$NAME: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-(4-methylsulfanylbutyl)-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
 CH$NAME: Glucoerucin
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C12H23NO9S3
 CH$EXACT_MASS: 421.05349
-CH$SMILES: CSCCCCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
-CH$IUPAC: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-
+CH$SMILES: CSCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
+CH$IUPAC: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
 CH$LINK: CAS 21973-56-8
-CH$LINK: CHEBI CHEBI:5404
+CH$LINK: CHEBI CHEBI:79325
 CH$LINK: KEGG C08409
 CH$LINK: NIKKAJI J225.496D
-CH$LINK: PUBCHEM SID:10605 CID:656538
-CH$LINK: INCHIKEY GKUMMDFLKGFCKH-JYRVWZFOSA-N
+CH$LINK: PUBCHEM CID:6537200
+CH$LINK: INCHIKEY GKUMMDFLKGFCKH-AHMUMSBHSA-N
 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS

diff --git a/RIKEN/MSBNK-RIKEN-PR020092.txt b/RIKEN/MSBNK-RIKEN-PR020092.txt
@@ -10,11 +10,11 @@ CH$NAME: N-(4-Hydroxy-3-methyl-2-butenyl)adenosine
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C15H21N5O5
 CH$EXACT_MASS: 351.15427
-CH$SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
+CH$SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
 CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
 CH$LINK: CAS 6025-53-2
 CH$LINK: NIKKAJI J120.777F
-CH$LINK: PUBCHEM SID:739131 CID:6440982
+CH$LINK: PUBCHEM CID:6440982
 CH$LINK: INCHIKEY GOSWTRUMMSCNCW-HNNGNKQASA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020093.txt b/RIKEN/MSBNK-RIKEN-PR020093.txt
@@ -10,11 +10,11 @@ CH$NAME: N-(4-Hydroxy-3-methyl-2-butenyl)adenosine
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C15H21N5O5
 CH$EXACT_MASS: 351.15427
-CH$SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
+CH$SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
 CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
 CH$LINK: CAS 6025-53-2
 CH$LINK: NIKKAJI J120.777F
-CH$LINK: PUBCHEM SID:739131 CID:6440982
+CH$LINK: PUBCHEM CID:6440982
 CH$LINK: INCHIKEY GOSWTRUMMSCNCW-HNNGNKQASA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020094.txt b/RIKEN/MSBNK-RIKEN-PR020094.txt
@@ -10,11 +10,11 @@ CH$NAME: N-(4-Hydroxy-3-methyl-2-butenyl)adenosine
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C15H21N5O5
 CH$EXACT_MASS: 351.15427
-CH$SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
+CH$SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
 CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
 CH$LINK: CAS 6025-53-2
 CH$LINK: NIKKAJI J120.777F
-CH$LINK: PUBCHEM SID:739131 CID:6440982
+CH$LINK: PUBCHEM CID:6440982
 CH$LINK: INCHIKEY GOSWTRUMMSCNCW-HNNGNKQASA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020095.txt b/RIKEN/MSBNK-RIKEN-PR020095.txt
@@ -10,11 +10,11 @@ CH$NAME: N-(4-Hydroxy-3-methyl-2-butenyl)adenosine
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C15H21N5O5
 CH$EXACT_MASS: 351.15427
-CH$SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
+CH$SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
 CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
 CH$LINK: CAS 6025-53-2
 CH$LINK: NIKKAJI J120.777F
-CH$LINK: PUBCHEM SID:739131 CID:6440982
+CH$LINK: PUBCHEM CID:6440982
 CH$LINK: INCHIKEY GOSWTRUMMSCNCW-HNNGNKQASA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020099.txt b/RIKEN/MSBNK-RIKEN-PR020099.txt
@@ -15,7 +15,7 @@ CH$LINK: CAS 23599-75-9
 CH$LINK: CHEBI CHEBI:17874
 CH$LINK: KEGG C02029
 CH$LINK: NIKKAJI J20.658J
-CH$LINK: PUBCHEM SID:5123 CID:439631
+CH$LINK: PUBCHEM CID:439631
 CH$LINK: INCHIKEY XXFACTAYGKKOQB-UHFFFAOYSA-N
 CH$LINK: COMPTOX DTXSID90933510
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020100.txt b/RIKEN/MSBNK-RIKEN-PR020100.txt
@@ -15,7 +15,7 @@ CH$LINK: CAS 23599-75-9
 CH$LINK: CHEBI CHEBI:17874
 CH$LINK: KEGG C02029
 CH$LINK: NIKKAJI J20.658J
-CH$LINK: PUBCHEM SID:5123 CID:439631
+CH$LINK: PUBCHEM CID:439631
 CH$LINK: INCHIKEY XXFACTAYGKKOQB-UHFFFAOYSA-N
 CH$LINK: COMPTOX DTXSID90933510
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020101.txt b/RIKEN/MSBNK-RIKEN-PR020101.txt
@@ -15,7 +15,7 @@ CH$LINK: CAS 23599-75-9
 CH$LINK: CHEBI CHEBI:17874
 CH$LINK: KEGG C02029
 CH$LINK: NIKKAJI J20.658J
-CH$LINK: PUBCHEM SID:5123 CID:439631
+CH$LINK: PUBCHEM CID:439631
 CH$LINK: INCHIKEY XXFACTAYGKKOQB-UHFFFAOYSA-N
 CH$LINK: COMPTOX DTXSID90933510
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020102.txt b/RIKEN/MSBNK-RIKEN-PR020102.txt
@@ -9,11 +9,11 @@ CH$NAME: Adenosine, N-(4-hydroxy-3-methylbutyl)-
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C15H23N5O5
 CH$EXACT_MASS: 353.16992
-CH$SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
+CH$SMILES: CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO
 CH$IUPAC: InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1
 CH$LINK: CAS 22663-55-4
 CH$LINK: NIKKAJI J120.779B
-CH$LINK: PUBCHEM SID:10323300 CID:533555
+CH$LINK: PUBCHEM CID:10522005
 CH$LINK: INCHIKEY DBVVQDGIJAUEAZ-YXYADJKSSA-N
 CH$LINK: COMPTOX DTXSID50441247
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020103.txt b/RIKEN/MSBNK-RIKEN-PR020103.txt
@@ -9,11 +9,11 @@ CH$NAME: Adenosine, N-(4-hydroxy-3-methylbutyl)-
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C15H23N5O5
 CH$EXACT_MASS: 353.16992
-CH$SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
+CH$SMILES: CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO 
 CH$IUPAC: InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1
 CH$LINK: CAS 22663-55-4
 CH$LINK: NIKKAJI J120.779B
-CH$LINK: PUBCHEM SID:10323300 CID:533555
+CH$LINK: PUBCHEM CID:10522005
 CH$LINK: INCHIKEY DBVVQDGIJAUEAZ-YXYADJKSSA-N
 CH$LINK: COMPTOX DTXSID50441247
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020104.txt b/RIKEN/MSBNK-RIKEN-PR020104.txt
@@ -9,11 +9,11 @@ CH$NAME: Adenosine, N-(4-hydroxy-3-methylbutyl)-
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C15H23N5O5
 CH$EXACT_MASS: 353.16992
-CH$SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
+CH$SMILES: CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO 
 CH$IUPAC: InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1
 CH$LINK: CAS 22663-55-4
 CH$LINK: NIKKAJI J120.779B
-CH$LINK: PUBCHEM SID:10323300 CID:533555
+CH$LINK: PUBCHEM CID:10522005
 CH$LINK: INCHIKEY DBVVQDGIJAUEAZ-YXYADJKSSA-N
 CH$LINK: COMPTOX DTXSID50441247
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020105.txt b/RIKEN/MSBNK-RIKEN-PR020105.txt
@@ -17,7 +17,7 @@ CH$LINK: CAS 2365-40-4
 CH$LINK: CHEBI CHEBI:17660
 CH$LINK: KEGG C04083
 CH$LINK: NIKKAJI J120.788A
-CH$LINK: PUBCHEM SID:6776 CID:92180
+CH$LINK: PUBCHEM CID:92180
 CH$LINK: INCHIKEY DIMSEFDETYWFFK-UHFFFAOYSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020107.txt b/RIKEN/MSBNK-RIKEN-PR020107.txt
@@ -12,11 +12,11 @@ CH$NAME: N6-Isopentenyladenosine
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C15H21N5O4
 CH$EXACT_MASS: 335.15935
-CH$SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
+CH$SMILES: CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
 CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
 CH$LINK: CAS 7724-76-7
 CH$LINK: NIKKAJI J8.966D
-CH$LINK: PUBCHEM SID:166919 CID:24405
+CH$LINK: PUBCHEM CID:24405
 CH$LINK: INCHIKEY USVMJSALORZVDV-SDBHATRESA-N
 CH$LINK: COMPTOX DTXSID1057828
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020108.txt b/RIKEN/MSBNK-RIKEN-PR020108.txt
@@ -12,11 +12,11 @@ CH$NAME: N6-Isopentenyladenosine
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C15H21N5O4
 CH$EXACT_MASS: 335.15935
-CH$SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
+CH$SMILES: CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
 CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
 CH$LINK: CAS 7724-76-7
 CH$LINK: NIKKAJI J8.966D
-CH$LINK: PUBCHEM SID:166919 CID:24405
+CH$LINK: PUBCHEM CID:24405
 CH$LINK: INCHIKEY USVMJSALORZVDV-SDBHATRESA-N
 CH$LINK: COMPTOX DTXSID1057828
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020109.txt b/RIKEN/MSBNK-RIKEN-PR020109.txt
@@ -12,11 +12,11 @@ CH$NAME: N6-Isopentenyladenosine
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C15H21N5O4
 CH$EXACT_MASS: 335.15935
-CH$SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
+CH$SMILES: CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
 CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
 CH$LINK: CAS 7724-76-7
 CH$LINK: NIKKAJI J8.966D
-CH$LINK: PUBCHEM SID:166919 CID:24405
+CH$LINK: PUBCHEM CID:24405
 CH$LINK: INCHIKEY USVMJSALORZVDV-SDBHATRESA-N
 CH$LINK: COMPTOX DTXSID1057828
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020110.txt b/RIKEN/MSBNK-RIKEN-PR020110.txt
@@ -10,10 +10,10 @@ CH$NAME: 2-Buten-1-ol, 4-((7-beta-D-glucopyranosyl-7H-purin-6-yl)amino)-2-methyl
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C16H23N5O6
 CH$EXACT_MASS: 381.16483
-CH$SMILES: OCC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1
+CH$SMILES: C/C(=C\CNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO
 CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
 CH$LINK: CAS 38165-56-9
-CH$LINK: PUBCHEM SID:3886835 CID:6450275
+CH$LINK: PUBCHEM CID:6450275
 CH$LINK: INCHIKEY HTDHRCLVWUEXIS-HNVSNYHQSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020111.txt b/RIKEN/MSBNK-RIKEN-PR020111.txt
@@ -10,10 +10,10 @@ CH$NAME: 2-Buten-1-ol, 4-((7-beta-D-glucopyranosyl-7H-purin-6-yl)amino)-2-methyl
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C16H23N5O6
 CH$EXACT_MASS: 381.16483
-CH$SMILES: OCC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1
+CH$SMILES: C/C(=C\CNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO
 CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
 CH$LINK: CAS 38165-56-9
-CH$LINK: PUBCHEM SID:3886835 CID:6450275
+CH$LINK: PUBCHEM CID:6450275
 CH$LINK: INCHIKEY HTDHRCLVWUEXIS-HNVSNYHQSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020120.txt b/RIKEN/MSBNK-RIKEN-PR020120.txt
@@ -10,7 +10,7 @@ CH$EXACT_MASS: 365.16992
 CH$SMILES: CC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1
 CH$IUPAC: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
 CH$LINK: CAS 59384-58-6(Putative)
-CH$LINK: PUBCHEM SID:456107 CID:330023
+CH$LINK: PUBCHEM CID:330023
 CH$LINK: INCHIKEY ORUWKZNXHJIZKV-HDNYONAXSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020121.txt b/RIKEN/MSBNK-RIKEN-PR020121.txt
@@ -7,10 +7,10 @@ CH$NAME: N6-Isopentenyladenine-7-glucoside
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C16H23N5O5
 CH$EXACT_MASS: 365.16992
-CH$SMILES: CC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1
+CH$SMILES: CC(=CCNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
 CH$IUPAC: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
-CH$LINK: CAS 59384-58-6(Putative)
-CH$LINK: PUBCHEM SID:456107 CID:330023
+CH$LINK: CAS 59384-58-6
+CH$LINK: PUBCHEM CID:11588660
 CH$LINK: INCHIKEY ORUWKZNXHJIZKV-HDNYONAXSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020129.txt b/RIKEN/MSBNK-RIKEN-PR020129.txt
@@ -14,7 +14,7 @@ CH$EXACT_MASS: 246.10044
 CH$SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
 CH$IUPAC: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)
 CH$LINK: CAS 57105-39-2
-CH$LINK: PUBCHEM SID:841896 CID:644225
+CH$LINK: PUBCHEM CID:644225
 CH$LINK: INCHIKEY FBDCJLXTUCMFLF-UHFFFAOYSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020130.txt b/RIKEN/MSBNK-RIKEN-PR020130.txt
@@ -16,12 +16,12 @@ CH$NAME: 3-Indolylacetyl-L-aspartic acid
 CH$COMPOUND_CLASS: N/A
 CH$FORMULA: C14H14N2O5
 CH$EXACT_MASS: 290.09027
-CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O
-CH$IUPAC: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
-CH$LINK: CAS 32449-99-3
-CH$LINK: PUBCHEM SID:824022 CID:446620
-CH$LINK: INCHIKEY VAFNMNRKDDAKRM-UHFFFAOYSA-N
-CH$LINK: COMPTOX DTXSID60405294
+CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O
+CH$IUPAC: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1
+CH$LINK: CAS 2456-73-7
+CH$LINK: PUBCHEM SID:824022
+CH$LINK: INCHIKEY VAFNMNRKDDAKRM-NSHDSACASA-N
+CH$LINK: COMPTOX DTXSID30179298
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

diff --git a/RIKEN/MSBNK-RIKEN-PR020131.txt b/RIKEN/MSBNK-RIKEN-PR020131.txt
@@ -15,7 +15,7 @@ CH$EXACT_MASS: 288.14739
 CH$SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
 CH$IUPAC: InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)
 CH$LINK: CAS 57105-45-0
-CH$LINK: PUBCHEM SID:841897 CID:644226
+CH$LINK: PUBCHEM CID:644226
 CH$LINK: INCHIKEY WPTUQMUCTTVOFW-UHFFFAOYSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020133.txt b/RIKEN/MSBNK-RIKEN-PR020133.txt
@@ -14,7 +14,7 @@ CH$EXACT_MASS: 322.13174
 CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32
 CH$IUPAC: InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)
 CH$LINK: CAS 57105-50-7
-CH$LINK: PUBCHEM SID:841899 CID:644227
+CH$LINK: PUBCHEM CID:644227
 CH$LINK: INCHIKEY BUGQHORRADGONS-UHFFFAOYSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020134.txt b/RIKEN/MSBNK-RIKEN-PR020134.txt
@@ -14,7 +14,7 @@ CH$EXACT_MASS: 361.14264
 CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43
 CH$IUPAC: InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)
 CH$LINK: CAS 57105-53-0
-CH$LINK: PUBCHEM SID:841900 CID:644228
+CH$LINK: PUBCHEM CID:644228
 CH$LINK: INCHIKEY FOSPCYZZRVNHJS-UHFFFAOYSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020135.txt b/RIKEN/MSBNK-RIKEN-PR020135.txt
@@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(2
 CH$LINK: CAS 545-97-1
 CH$LINK: CHEBI CHEBI:27717
 CH$LINK: KEGG C00859
-CH$LINK: PUBCHEM SID:4116 CID:439329
+CH$LINK: PUBCHEM CID:439329
 CH$LINK: INCHIKEY JLJLRLWOEMWYQK-OBDJNFEBSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020136.txt b/RIKEN/MSBNK-RIKEN-PR020136.txt
@@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(2
 CH$LINK: CAS 545-97-1
 CH$LINK: CHEBI CHEBI:27717
 CH$LINK: KEGG C00859
-CH$LINK: PUBCHEM SID:4116 CID:439329
+CH$LINK: PUBCHEM CID:439329
 CH$LINK: INCHIKEY JLJLRLWOEMWYQK-OBDJNFEBSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020137.txt b/RIKEN/MSBNK-RIKEN-PR020137.txt
@@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(2
 CH$LINK: CAS 545-97-1
 CH$LINK: CHEBI CHEBI:27717
 CH$LINK: KEGG C00859
-CH$LINK: PUBCHEM SID:4116 CID:439329
+CH$LINK: PUBCHEM CID:439329
 CH$LINK: INCHIKEY JLJLRLWOEMWYQK-OBDJNFEBSA-N
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
 AC$INSTRUMENT_TYPE: LC-ESI-QQ

diff --git a/RIKEN/MSBNK-RIKEN-PR020138.txt b/RIKEN/MSBNK-RIKEN-PR020138.txt
@@ -15,7 +15,7 @@ CH$LINK: CAS 77-06-5
 CH$LINK: CHEBI CHEBI:28833
 CH$LINK: KEGG C01699
 CH$LINK: NIKKAJI J8.602I
-CH$LINK: PUBCHEM SID:4839 CID:439551
+CH$LINK: PUBCHEM CID:439551
 CH$LINK: INCHIKEY IXORZMNAPKEEDV-OBDJNFEBSA-N
 CH$LINK: COMPTOX DTXSID0020656
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020139.txt b/RIKEN/MSBNK-RIKEN-PR020139.txt
@@ -15,7 +15,7 @@ CH$LINK: CAS 77-06-5
 CH$LINK: CHEBI CHEBI:28833
 CH$LINK: KEGG C01699
 CH$LINK: NIKKAJI J8.602I
-CH$LINK: PUBCHEM SID:4839 CID:439551
+CH$LINK: PUBCHEM CID:439551
 CH$LINK: INCHIKEY IXORZMNAPKEEDV-OBDJNFEBSA-N
 CH$LINK: COMPTOX DTXSID0020656
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020140.txt b/RIKEN/MSBNK-RIKEN-PR020140.txt
@@ -15,7 +15,7 @@ CH$LINK: CAS 77-06-5
 CH$LINK: CHEBI CHEBI:28833
 CH$LINK: KEGG C01699
 CH$LINK: NIKKAJI J8.602I
-CH$LINK: PUBCHEM SID:4839 CID:439551
+CH$LINK: PUBCHEM CID:439551
 CH$LINK: INCHIKEY IXORZMNAPKEEDV-OBDJNFEBSA-N
 CH$LINK: COMPTOX DTXSID0020656
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass

diff --git a/RIKEN/MSBNK-RIKEN-PR020141.txt b/RIKEN/MSBNK-RIKEN-PR020141.txt
@@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:32902
 CH$LINK: CHEMPDB GA4
 CH$LINK: KEGG C11864
 CH$LINK: NIKKAJI J4.736H
-CH$LINK: PUBCHEM SID:14026 CID:443460
+CH$LINK: PUBCHEM CID:92109
 CH$LINK: INCHIKEY RSQSQJNRHICNNH-NFMPGMCNSA-N
 CH$LINK: COMPTOX DTXSID20896861
 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass