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added MSSJ records. #259

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Jun 5, 2024
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added MSSJ records. #259

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29bad3e
added MSSJ records.
satstnka May 20, 2024
5f60e25
Add isomeric smiles
meier-rene Jun 5, 2024
1cdd15e
Remove duplicate
meier-rene Jun 5, 2024
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00683.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: Citric acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02701
CH$SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
CH$SMILES: C(C(=O)O)C(C[13C](=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i3+1
CH$LINK: CHEMSPIDER 8165754
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-LBPDFUHNSA-N
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6 changes: 3 additions & 3 deletions MSSJ/MSBNK-MSSJ-MSJ00684.txt
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@@ -1,5 +1,5 @@
ACCESSION: MSBNK-MSSJ-MSJ00684
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-Q; MS; POSITIVE; 4TMS-derivative
RECORD_TITLE: Citric acid-[1-13C]; GC-EI-Q; MS; POSITIVE; 4TMS-derivative
DATE: 2021.08.26
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
Expand All @@ -9,11 +9,11 @@ COMMENT: The sample analyzed is labeled with 13C at the carbon atom 5. Carbon at
COMMENT: DERIVATIVE_TYPE 4TMS; DERIVATIVE_FORMULA C18H40O7Si4; DERIVATIVE_MASS 481.18847 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Fig.2(b) and Table 1, and Supplemental material page 3 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Citric acid-[5-13C]
CH$NAME: Citric acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.027005
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O
CH$SMILES: C(C(=O)O)C(C[13C](=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i3+1
CH$LINK: CHEMSPIDER 8165754
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-LBPDFUHNSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00685.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: Citric acid-[6-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.027005
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$SMILES: C(C(=O)O)C(CC(=O)O)([13C](=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i5+1
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-HOSYLAQJSA-N
AC$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00686.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: Citric acid-[1,2,3,4,5,6-13C6]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.027005
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$SMILES: [13CH2]([13C](=O)O)[13C]([13CH2][13C](=O)O)([13C](=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
CH$LINK: CAS 287389-42-8
CH$LINK: CHEMSPIDER 17345064
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00688.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: alpha-ketoglutaric acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C5H6O5
CH$EXACT_MASS: 146.02152
CH$SMILES: C(CC(=O)O)C(=O)C(=O)O
CH$SMILES: [13CH2]([13CH2][13C](=O)[13C](=O)O)C(=O)O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,5+1
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-SAXDBNRNSA-N
CH$LINK: PUBCHEM CID:91971603
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00689.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: alpha-ketoglutaric acid-[1,2,3,4,5-13C5]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C5H6O5
CH$EXACT_MASS: 146.02152
CH$SMILES: C(CC(=O)O)C(=O)C(=O)O
CH$SMILES: [13CH2]([13CH2][13C](=O)O)[13C](=O)[13C](=O)O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,4+1,5+1
CH$LINK: CHEMSPIDER 71078928
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-CVMUNTFWSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00691.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: Succinic acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O4
CH$EXACT_MASS: 118.02661
CH$SMILES: OC(=O)CCC(O)=O
CH$SMILES: [13CH2]([13CH2][13C](=O)O)[13C](=O)O
CH$IUPAC: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1
CH$LINK: CAS 201595-67-7
CH$LINK: CHEMSPIDER 17341241
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00693.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Fumaric acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H4O4
CH$EXACT_MASS: 116.01096
CH$SMILES: O=C(O)/C=C/C(=O)O
CH$SMILES: [13CH](=[13CH]/[13C](=O)O)\[13C](=O)O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1+1,2+1,3+1,4+1
CH$LINK: CAS 110-17-8
CH$LINK: CHEMSPIDER 48063181
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00695.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.021523
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: C(C([13C](=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i4+1
CH$LINK: CAS 180991-05-3
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-AZXPZELESA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00696.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[2-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.021523
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: C([13CH](C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i2+1
CH$LINK: CHEMSPIDER 49071373
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-VQEHIDDOSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00697.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[3-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.021523
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: [13CH2](C(C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-OUBTZVSYSA-N
CH$LINK: PUBCHEM CID:153695700
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00698.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[4-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.021523
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: C(C(C(=O)O)O)[13C](=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i3+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-LBPDFUHNSA-N
AC$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00699.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.021525
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: [13CH2]([13CH]([13C](=O)O)O)[13C](=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1,2+1,3+1,4+1
CH$LINK: CHEMSPIDER 48060182
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-JCDJMFQYSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00701.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: Citric acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$SMILES: C(C(=O)O)C(CC(=O)O)([13C](=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i5+1
CH$LINK: CHEMSPIDER 8165754
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-HOSYLAQJSA-N
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6 changes: 3 additions & 3 deletions MSSJ/MSBNK-MSSJ-MSJ00702.txt
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@@ -1,5 +1,5 @@
ACCESSION: MSBNK-MSSJ-MSJ00702
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative
RECORD_TITLE: Citric acid-[1-13C]; GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative
DATE: 2021.10.04
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
Expand All @@ -9,11 +9,11 @@ COMMENT: The sample analyzed is labeled with 13C at the carbon atom 5.
COMMENT: DERIVATIVE_TYPE 4TBDMS; DERIVATIVE_FORMULA C30H64O7Si4; DERIVATIVE_MASS 649.37627 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material page 8 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Citric acid-[5-13C]
CH$NAME: Citric acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$SMILES: C(C(=O)O)C(C[13C](=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i3+1
CH$LINK: CHEMSPIDER 8165754
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-LBPDFUHNSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00703.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: Citric acid-[6-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$SMILES: C(C(=O)O)C(CC(=O)O)([13C](=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i5+1
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-HOSYLAQJSA-N
AC$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00704.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: Citric acid-[1,5-13C2]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$SMILES: C([13C](=O)O)C(C[13C](=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i3+1,4+1
CH$LINK: CHEMSPIDER 8488970
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-CQDYUVAPSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00705.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: Citric acid-[1,2,3,4,5,6-13C6]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$SMILES: [13CH2]([13C](=O)O)[13C]([13CH2][13C](=O)O)([13C](=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
CH$LINK: CHEMSPIDER 17345064
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-IDEBNGHGSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00707.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: alpha-Ketoglutaric acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C5H6O5
CH$EXACT_MASS: 146.02152
CH$SMILES: C(CC(=O)O)C(=O)C(=O)O
CH$SMILES: [13CH2]([13CH2][13C](=O)[13C](=O)O)C(=O)O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,5+1
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-SAXDBNRNSA-N
CH$LINK: PUBCHEM CID:91971603
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00708.txt
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Expand Up @@ -13,7 +13,7 @@ CH$NAME: alpha-ketoglutaric acid-[1,2,3,4,5-13C5]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C5H6O5
CH$EXACT_MASS: 146.02152
CH$SMILES: C(CC(=O)O)C(=O)C(=O)O
CH$SMILES: [13CH2]([13CH2][13C](=O)O)[13C](=O)[13C](=O)O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,4+1,5+1
CH$LINK: CHEMSPIDER 71078928
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-CVMUNTFWSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00710.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Succinic acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O4
CH$EXACT_MASS: 118.02661
CH$SMILES: O=C(O)CCC(=O)O
CH$SMILES: [13CH2]([13CH2][13C](=O)O)[13C](=O)O
CH$IUPAC: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1
CH$LINK: CAS 201595-67-7
CH$LINK: CHEMSPIDER 17341241
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00712.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Fumaric acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H4O4
CH$EXACT_MASS: 116.01096
CH$SMILES: C(=C/C(=O)O)\C(=O)O
CH$SMILES: [13CH](=[13CH]/[13C](=O)O)\[13C](=O)O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1+1,2+1,3+1,4+1
CH$LINK: CHEMSPIDER 48063181
CH$LINK: INCHIKEY VZCYOOQTPOCHFL-BHBLSLFXSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00714.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02153
CH$SMILES: O=C(O)C(O)CC(=O)O
CH$SMILES: C(C([13C](=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i4+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-AZXPZELESA-N
CH$LINK: PUBCHEM CID:25214506
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00715.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[2-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02152
CH$SMILES: O=C(O)C(O)CC(=O)O
CH$SMILES: C([13CH](C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i2+1
CH$LINK: CHEMSPIDER 49071373
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-VQEHIDDOSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00716.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[3-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02153
CH$SMILES: O=C(O)C(O)CC(=O)O
CH$SMILES: [13CH2](C(C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-OUBTZVSYSA-N
CH$LINK: PUBCHEM CID:153695700
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00717.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[4-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02153
CH$SMILES: O=C(O)C(O)CC(=O)O
CH$SMILES: C(C(C(=O)O)O)[13C](=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i3+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-LBPDFUHNSA-N
AC$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00718.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02153
CH$SMILES: O=C(O)C(O)CC(=O)O
CH$SMILES: [13CH2]([13CH]([13C](=O)O)O)[13C](=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1,2+1,3+1,4+1
CH$LINK: CHEMSPIDER 48060182
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-JCDJMFQYSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00720.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Citric acid-[1,2,3,4,5,6-13C6]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02701
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$SMILES: [13CH2]([13C](=O)O)[13C]([13CH2][13C](=O)O)([13C](=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
CH$LINK: CHEMSPIDER 17345064
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-IDEBNGHGSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00722.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Citric acid-[1,2,3,4,5,6-13C6]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02701
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$SMILES: [13CH2]([13C](=O)O)[13C]([13CH2][13C](=O)O)([13C](=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
CH$LINK: CHEMSPIDER 17345064
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-IDEBNGHGSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00724.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Citric acid-[1,2,3,4,5,6-13C6]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02701
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(=O)O
CH$SMILES: [13CH2]([13C](=O)O)[13C]([13CH2][13C](=O)O)([13C](=O)O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
CH$LINK: CHEMSPIDER 17345064
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-IDEBNGHGSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00726.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: alpha-Ketoglutaric acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C5H6O5
CH$EXACT_MASS: 146.02152
CH$SMILES: OC(=O)C(=O)CCC(=O)O
CH$SMILES: [13CH2]([13CH2][13C](=O)[13C](=O)O)C(=O)O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,5+1
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-SAXDBNRNSA-N
CH$LINK: PUBCHEM CID:91971603
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00727.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: alpha-Ketoglutaric acid-[1,2,3,4,5-13C5]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C5H6O5
CH$EXACT_MASS: 146.02153
CH$SMILES: OC(=O)C(=O)CCC(=O)O
CH$SMILES: [13CH2]([13CH2][13C](=O)O)[13C](=O)[13C](=O)O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,4+1,5+1
CH$LINK: CHEMSPIDER 71078928
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-CVMUNTFWSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00729.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Succinic acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O4
CH$EXACT_MASS: 118.02661
CH$SMILES: OC(=O)CCC(O)=O
CH$SMILES: [13CH2]([13CH2][13C](=O)O)[13C](=O)O
CH$IUPAC: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1
CH$LINK: CHEMSPIDER 17341241
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-JCDJMFQYSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00731.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Fumaric acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H4O4
CH$EXACT_MASS: 116.01096
CH$SMILES: C(=C/C(=O)O)\C(=O)O
CH$SMILES: [13CH](=[13CH]/[13C](=O)O)\[13C](=O)O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1+1,2+1,3+1,4+1
CH$LINK: CHEMSPIDER 48063181
CH$LINK: INCHIKEY VZCYOOQTPOCHFL-BHBLSLFXSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00733.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.021525
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: C(C([13C](=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i4+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-AZXPZELESA-N
CH$LINK: PUBCHEM CID:25214506
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00734.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[3-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02152
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: [13CH2](C(C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-OUBTZVSYSA-N
CH$LINK: PUBCHEM CID:153695700
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00735.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[4-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02153
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: C(C(C(=O)O)O)[13C](=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i3+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-LBPDFUHNSA-N
AC$INSTRUMENT: GCMS-TQ8040 (Shimadzu, Kyoto, Japan)
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00736.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02152
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: [13CH2]([13CH]([13C](=O)O)O)[13C](=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1,2+1,3+1,4+1
CH$LINK: CHEMSPIDER 48060182
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-JCDJMFQYSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00738.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02152
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: C(C([13C](=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i4+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-AZXPZELESA-N
CH$LINK: PUBCHEM CID:25214506
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00739.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[2-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02153
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: C([13CH](C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i2+1
CH$LINK: CHEMSPIDER 49071373
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-VQEHIDDOSA-N
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2 changes: 1 addition & 1 deletion MSSJ/MSBNK-MSSJ-MSJ00740.txt
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Expand Up @@ -12,7 +12,7 @@ CH$NAME: Malic acid-[3-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02153
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$SMILES: [13CH2](C(C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-OUBTZVSYSA-N
CH$LINK: PUBCHEM CID:153695700
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