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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)

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$LINK: PUBCHEM SID:3773
CH$LINK: INCHIKEY LVHBHZANLOWSRM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2026608

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
//

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