ACCESSION: MSBNK-Keio_Univ-KO000973
RECORD_TITLE: 4-Hydroxyphenylpyruvic 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 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 10 V

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

PK$SPLASH: splash10-004i-0900000000-2416d7f64101b9473cbb
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.400 34653.5 1
  89.000 94059.5 2
  91.100 34653.5 1
  96.900 806931.5 21
  101.100 84158.5 2
  104.700 138614.0 4
  106.000 217822.0 6
  107.100 13495063.0 349
  114.700 34653.5 1
  117.000 188119.0 5
  118.400 49505.0 1
  119.700 94059.5 2
  120.900 148515.0 4
  151.500 465347.0 12
  179.200 38603999.0 999
//