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MassBank Record: KO000977

4-Hydroxyphenylpyruvic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000977
RECORD_TITLE: 4-Hydroxyphenylpyruvic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001m-9000000000-fb80dcbab23323a042af
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.400 34653.5 200
  78.600 49505.0 285
  80.300 173267.5 999
  92.100 148515.0 856
  97.200 118812.0 685
//

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