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MassBank Record: KO000976

4-Hydroxyphenylpyruvic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000976
RECORD_TITLE: 4-Hydroxyphenylpyruvic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0002-9100000000-7d75e23ae6944c1e9c6d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.800 143564.5 225
  78.800 79208.0 124
  80.000 94059.5 147
  89.500 29703.0 46
  92.000 297030.0 465
  93.200 29703.0 46
  97.000 638614.5 999
  105.000 14851.5 23
  117.100 24752.5 39
  134.100 89109.0 139
  135.000 84158.5 132
//

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