MassBank Record: KO001184



 Itaconic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001184
RECORD_TITLE: Itaconic acid; LC-ESI-QQ; MS2; CE:20 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

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$LINK: PUBCHEM SID:3773
AC$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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 129 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-5879e62dedd6aab4b1ca PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 36.700 14851.5 1 41.100 1321783.5 40 45.400 34653.5 1 56.800 79208.0 2 59.200 39604.0 1 73.100 391089.5 12 80.900 54455.5 2 83.200 262376.5 8 85.100 32965379.5 999 87.300 34653.5 1 90.700 39604.0 1 96.900 14851.5 1 111.400 158416.0 5 129.100 3742578.0 113 //