Change plain PubChem number to corresponding CID and fix some compoun…

…d info, update legacy.blacklist
MassBank · Feb 5, 2025 · 12b1ea6 · 12b1ea6
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diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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