MassBank Record: MSBNK-Keio_Univ-KO001187

Itaconic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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ACCESSION: MSBNK-Keio_Univ-KO001187
RECORD_TITLE: Itaconic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I013

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CH$NAME: Itaconate
CH$NAME: Itaconic acid
CH$NAME: Methylenesuccinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₆O₄
CH$EXACT_MASS: 130.02661
CH$SMILES: OC(=O)CC(=C)C(O)=O
CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
CH$LINK: CAS 97-65-4
CH$LINK: CHEBI 30838
CH$LINK: KEGG C00490
CH$LINK: NIKKAJI J38.149G
CH$LINK: PUBCHEM SID:3773
CH$LINK: INCHIKEY LVHBHZANLOWSRM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2026608

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AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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MS$FOCUSED_ION: PRECURSOR_M/Z 129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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PK$SPLASH: splash10-0006-9000000000-f4499898bdcf9c9eb9c4
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  41.000 29703.0 999
  44.900 24752.5 833
//