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MassBank Record: KO001183

Itaconic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001183
RECORD_TITLE: Itaconic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-004i-4900000000-8433e22f39cee33233c1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  34.900 59406.0 1
  40.900 29703.0 1
  45.200 29703.0 1
  72.800 128713.0 1
  83.100 69307.0 1
  85.200 63742638.0 440
  91.400 643565.0 4
  93.100 39604.0 1
  97.100 94059.5 1
  98.700 9901.0 1
  111.300 292079.5 2
  127.200 24752.5 1
  129.000 144618956.5 999
//

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