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MassBank Record: KO000974

4-Hydroxyphenylpyruvic 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: KO000974
RECORD_TITLE: 4-Hydroxyphenylpyruvic 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 H007

CH$NAME: p-Hydroxyphenylpyruvate
CH$NAME: 3-(4-Hydroxyphenyl)pyruvate
CH$NAME: p-Hydroxyphenylpyruvic acid
CH$NAME: 4-Hydroxyphenylpyruvate
CH$NAME: 4-Hydroxyphenylpyruvic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H8O4
CH$EXACT_MASS: 180.04226
CH$SMILES: OC(=O)C(=O)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
CH$LINK: CHEBI 15999
CH$LINK: KEGG C01179
CH$LINK: PUBCHEM SID:4406
CH$LINK: INCHIKEY KKADPXVIOXHVKN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80166017

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$FOCUSED_ION: PRECURSOR_M/Z 179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-2900000000-ad1f1fabdf6b1579fff7
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  58.800 113861.5 41
  73.000 29703.0 11
  89.500 84158.5 30
  91.700 84158.5 30
  92.400 64356.5 23
  97.100 1272278.5 453
  101.100 89109.0 32
  105.200 178218.0 63
  106.000 74257.5 26
  107.200 2806933.5 999
  114.600 39604.0 14
  117.300 59406.0 21
  118.700 34653.5 12
  119.800 277228.0 99
  120.400 113861.5 41
  132.600 14851.5 5
  134.800 460396.5 164
  135.800 89109.0 32
  151.000 54455.5 19
  177.000 19802.0 7
  178.900 712872.0 254
//

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