Fix PubChem CID and some compound info

MassBank · Feb 5, 2025 · 440c6de · 440c6de
1 parent 12b1ea6
commit 440c6de
Show file tree

Hide file tree

Showing 113 changed files with 310 additions and 324 deletions.
diff --git a/BS/MSBNK-BS-BS003332.txt b/BS/MSBNK-BS-BS003332.txt
@@ -7,7 +7,7 @@ CH$NAME: Puerarin
 CH$COMPOUND_CLASS: Natural Product; N/A
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.1107
-CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])O[H])[H])[H])[H])[H])[H])O[H])[H])[H]
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
 CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
 CH$LINK: COMPTOX DTXSID30958020
 CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N

diff --git a/BS/MSBNK-BS-BS003333.txt b/BS/MSBNK-BS-BS003333.txt
@@ -7,7 +7,7 @@ CH$NAME: Puerarin
 CH$COMPOUND_CLASS: Natural Product; N/A
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.1107
-CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])O[H])[H])[H])[H])[H])[H])O[H])[H])[H]
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
 CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
 CH$LINK: COMPTOX DTXSID30958020
 CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N

diff --git a/BS/MSBNK-BS-BS003334.txt b/BS/MSBNK-BS-BS003334.txt
@@ -7,7 +7,7 @@ CH$NAME: Puerarin
 CH$COMPOUND_CLASS: Natural Product; N/A
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.1107
-CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])O[H])[H])[H])[H])[H])[H])O[H])[H])[H]
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
 CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
 CH$LINK: COMPTOX DTXSID30958020
 CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N

diff --git a/BS/MSBNK-BS-BS003335.txt b/BS/MSBNK-BS-BS003335.txt
@@ -7,7 +7,7 @@ CH$NAME: Puerarin
 CH$COMPOUND_CLASS: Natural Product; N/A
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.1107
-CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])O[H])[H])[H])[H])[H])[H])O[H])[H])[H]
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
 CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
 CH$LINK: COMPTOX DTXSID30958020
 CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N

diff --git a/BS/MSBNK-BS-BS003336.txt b/BS/MSBNK-BS-BS003336.txt
@@ -7,7 +7,7 @@ CH$NAME: Puerarin
 CH$COMPOUND_CLASS: Natural Product; N/A
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.1107
-CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])O[H])[H])[H])[H])[H])[H])O[H])[H])[H]
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
 CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
 CH$LINK: COMPTOX DTXSID30958020
 CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N

diff --git a/BS/MSBNK-BS-BS003337.txt b/BS/MSBNK-BS-BS003337.txt
@@ -7,7 +7,7 @@ CH$NAME: Puerarin
 CH$COMPOUND_CLASS: Natural Product; N/A
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.1107
-CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])O[H])[H])[H])[H])[H])[H])O[H])[H])[H]
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
 CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
 CH$LINK: COMPTOX DTXSID30958020
 CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N

diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00105.txt b/Fiocruz/MSBNK-Fiocruz-FIO00105.txt
@@ -9,12 +9,12 @@ CH$NAME: Ginsenoside-Rc
 CH$COMPOUND_CLASS: Natural Product; Terpenoid
 CH$FORMULA: C53H90O22
 CH$EXACT_MASS: 1078.59237
-CH$SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
-CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
+CH$SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C
+CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1
 CH$LINK: CAS 11021-14-0
 CH$LINK: CHEMSPIDER 90374
-CH$LINK: PUBCHEM CID:100018
-CH$LINK: INCHIKEY JDCPEKQWFDWQLI-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:12855889
+CH$LINK: INCHIKEY JDCPEKQWFDWQLI-LUQKBWBOSA-N
 CH$LINK: COMPTOX DTXSID60911542
 AC$INSTRUMENT: maXis (Bruker Daltonics)
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF

diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00106.txt b/Fiocruz/MSBNK-Fiocruz-FIO00106.txt
@@ -9,12 +9,12 @@ CH$NAME: Ginsenoside-Rc
 CH$COMPOUND_CLASS: Natural Product; Terpenoid
 CH$FORMULA: C53H90O22
 CH$EXACT_MASS: 1078.59237
-CH$SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
-CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
+CH$SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C
+CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1
 CH$LINK: CAS 11021-14-0
 CH$LINK: CHEMSPIDER 90374
-CH$LINK: PUBCHEM CID:100018
-CH$LINK: INCHIKEY JDCPEKQWFDWQLI-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:12855889
+CH$LINK: INCHIKEY JDCPEKQWFDWQLI-LUQKBWBOSA-N
 CH$LINK: COMPTOX DTXSID60911542
 AC$INSTRUMENT: maXis (Bruker Daltonics)
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF

diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00107.txt b/Fiocruz/MSBNK-Fiocruz-FIO00107.txt
@@ -9,12 +9,12 @@ CH$NAME: Ginsenoside-Rc
 CH$COMPOUND_CLASS: Natural Product; Terpenoid
 CH$FORMULA: C53H90O22
 CH$EXACT_MASS: 1078.59237
-CH$SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
-CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
+CH$SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C
+CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1
 CH$LINK: CAS 11021-14-0
 CH$LINK: CHEMSPIDER 90374
-CH$LINK: PUBCHEM CID:100018
-CH$LINK: INCHIKEY JDCPEKQWFDWQLI-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:12855889
+CH$LINK: INCHIKEY JDCPEKQWFDWQLI-LUQKBWBOSA-N
 CH$LINK: COMPTOX DTXSID60911542
 AC$INSTRUMENT: maXis (Bruker Daltonics)
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF

diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00108.txt b/Fiocruz/MSBNK-Fiocruz-FIO00108.txt
@@ -9,12 +9,12 @@ CH$NAME: Ginsenoside-Rc
 CH$COMPOUND_CLASS: Natural Product; Terpenoid
 CH$FORMULA: C53H90O22
 CH$EXACT_MASS: 1078.59237
-CH$SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
-CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
+CH$SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C
+CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1
 CH$LINK: CAS 11021-14-0
 CH$LINK: CHEMSPIDER 90374
-CH$LINK: PUBCHEM CID:100018
-CH$LINK: INCHIKEY JDCPEKQWFDWQLI-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:12855889
+CH$LINK: INCHIKEY JDCPEKQWFDWQLI-LUQKBWBOSA-N
 CH$LINK: COMPTOX DTXSID60911542
 AC$INSTRUMENT: maXis (Bruker Daltonics)
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF

diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00109.txt b/Fiocruz/MSBNK-Fiocruz-FIO00109.txt
@@ -9,12 +9,12 @@ CH$NAME: Ginsenoside-Rc
 CH$COMPOUND_CLASS: Natural Product; Terpenoid
 CH$FORMULA: C53H90O22
 CH$EXACT_MASS: 1078.59237
-CH$SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
-CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
+CH$SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C
+CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1
 CH$LINK: CAS 11021-14-0
 CH$LINK: CHEMSPIDER 90374
-CH$LINK: PUBCHEM CID:100018
-CH$LINK: INCHIKEY JDCPEKQWFDWQLI-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:12855889
+CH$LINK: INCHIKEY JDCPEKQWFDWQLI-LUQKBWBOSA-N
 CH$LINK: COMPTOX DTXSID60911542
 AC$INSTRUMENT: maXis (Bruker Daltonics)
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF

diff --git a/MSSJ/MSBNK-MSSJ-MSJ02294.txt b/MSSJ/MSBNK-MSSJ-MSJ02294.txt
@@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47
 CH$LINK: CAS 65195-55-3
 CH$LINK: CHEMSPIDER 10286553
 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N
-CH$LINK: PUBCHEM CID: 6434889
+CH$LINK: PUBCHEM CID:6434889
 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

diff --git a/MSSJ/MSBNK-MSSJ-MSJ02315.txt b/MSSJ/MSBNK-MSSJ-MSJ02315.txt
@@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15
 CH$LINK: CAS 65195-56-4
 CH$LINK: CHEMSPIDER 16735635
 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N
-CH$LINK: PUBCHEM CID: 6858005
+CH$LINK: PUBCHEM CID:6858005
 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

diff --git a/RIKEN/MSBNK-RIKEN-PR305771.txt b/RIKEN/MSBNK-RIKEN-PR305771.txt
@@ -9,9 +9,9 @@ CH$NAME: Daidzein-8-C-glucoside
 CH$COMPOUND_CLASS: Isoflavonoid C-glycosides
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.382
-CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
-CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
-CH$LINK: INCHIKEY HKEAFJYKMMKDOR-UHFFFAOYSA-N
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
+CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
+CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
 AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

diff --git a/RIKEN/MSBNK-RIKEN-PR305778.txt b/RIKEN/MSBNK-RIKEN-PR305778.txt
@@ -9,9 +9,9 @@ CH$NAME: Daidzein-8-C-glucoside
 CH$COMPOUND_CLASS: Isoflavonoid C-glycosides
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.382
-CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
-CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
-CH$LINK: INCHIKEY HKEAFJYKMMKDOR-UHFFFAOYSA-N
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
+CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
+CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
 AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

diff --git a/RIKEN/MSBNK-RIKEN-PR305785.txt b/RIKEN/MSBNK-RIKEN-PR305785.txt
@@ -9,9 +9,9 @@ CH$NAME: Daidzein-8-C-glucoside
 CH$COMPOUND_CLASS: Isoflavonoid C-glycosides
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.382
-CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
-CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
-CH$LINK: INCHIKEY HKEAFJYKMMKDOR-UHFFFAOYSA-N
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
+CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
+CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
 AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

diff --git a/RIKEN/MSBNK-RIKEN-PR305790.txt b/RIKEN/MSBNK-RIKEN-PR305790.txt
@@ -9,9 +9,9 @@ CH$NAME: Daidzein-8-C-glucoside
 CH$COMPOUND_CLASS: Isoflavonoid C-glycosides
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.382
-CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
-CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
-CH$LINK: INCHIKEY HKEAFJYKMMKDOR-UHFFFAOYSA-N
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
+CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
+CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
 AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

diff --git a/RIKEN/MSBNK-RIKEN-PR305796.txt b/RIKEN/MSBNK-RIKEN-PR305796.txt
@@ -9,9 +9,9 @@ CH$NAME: Daidzein-8-C-glucoside
 CH$COMPOUND_CLASS: Isoflavonoid C-glycosides
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.382
-CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
-CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
-CH$LINK: INCHIKEY HKEAFJYKMMKDOR-UHFFFAOYSA-N
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
+CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
+CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
 AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

diff --git a/RIKEN/MSBNK-RIKEN-PR305803.txt b/RIKEN/MSBNK-RIKEN-PR305803.txt
@@ -9,9 +9,9 @@ CH$NAME: Daidzein-8-C-glucoside
 CH$COMPOUND_CLASS: Isoflavonoid C-glycosides
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.382
-CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
-CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
-CH$LINK: INCHIKEY HKEAFJYKMMKDOR-UHFFFAOYSA-N
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
+CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
+CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
 AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

diff --git a/RIKEN/MSBNK-RIKEN-PR305809.txt b/RIKEN/MSBNK-RIKEN-PR305809.txt
@@ -9,9 +9,9 @@ CH$NAME: Daidzein-8-C-glucoside
 CH$COMPOUND_CLASS: Isoflavonoid C-glycosides
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.382
-CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
-CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
-CH$LINK: INCHIKEY HKEAFJYKMMKDOR-UHFFFAOYSA-N
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
+CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
+CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
 AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

diff --git a/RIKEN/MSBNK-RIKEN-PR305815.txt b/RIKEN/MSBNK-RIKEN-PR305815.txt
@@ -9,9 +9,9 @@ CH$NAME: Daidzein-8-C-glucoside
 CH$COMPOUND_CLASS: Isoflavonoid C-glycosides
 CH$FORMULA: C21H20O9
 CH$EXACT_MASS: 416.382
-CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
-CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
-CH$LINK: INCHIKEY HKEAFJYKMMKDOR-UHFFFAOYSA-N
+CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
+CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
+CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
 AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2