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MassBank Record: KO000975

4-Hydroxyphenylpyruvic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000975
RECORD_TITLE: 4-Hydroxyphenylpyruvic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0005-9400000000-708e258e692a0abfbc92
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.200 29703.0 43
  59.000 118812.0 171
  73.000 69307.0 100
  79.300 19802.0 29
  88.800 24752.5 36
  92.100 440594.5 635
  93.000 29703.0 43
  94.100 24752.5 36
  97.200 693070.0 999
  104.900 54455.5 78
  107.200 39604.0 57
  118.800 34653.5 50
  119.900 94059.5 136
  120.300 34653.5 50
  133.700 118812.0 171
  134.800 198020.0 285
  151.300 69307.0 100
  164.100 49505.0 71
  178.900 39604.0 57
//

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