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MassBank Record: MSBNK-RIKEN_ReSpect-PT205590

2,5-Dihydroxyphenylacetate, 2,5-Dihydroxyphenylacetic acid, 2-(2,5-dihydroxyphenyl)acetic acid, Homogentisate, 2,5-Dihydroxybenzeneacetic acid, 2,5-DHPOP, Alcapton, Homogentisinic acid, Homogentisic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT205590
RECORD_TITLE: 2,5-Dihydroxyphenylacetate, 2,5-Dihydroxyphenylacetic acid, 2-(2,5-dihydroxyphenyl)acetic acid, Homogentisate, 2,5-Dihydroxybenzeneacetic acid, 2,5-DHPOP, Alcapton, Homogentisinic acid, Homogentisic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2,5-Dihydroxyphenylacetate
CH$NAME: 2,5-Dihydroxyphenylacetic acid
CH$NAME: 2-(2,5-dihydroxyphenyl)acetic acid
CH$NAME: Homogentisate
CH$NAME: 2,5-Dihydroxybenzeneacetic acid
CH$NAME: 2,5-DHPOP
CH$NAME: Alcapton
CH$NAME: Homogentisinic acid
CH$NAME: Homogentisic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Homogentisic acid
CH$FORMULA: C8H8O4
CH$EXACT_MASS: 168.148
CH$SMILES: C1=CC(=C(C=C1O)CC(=O)O)O
CH$IUPAC: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
CH$LINK: CAS 451-13-8
CH$LINK: INCHIKEY IGMNYECMUMZDDF-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 167.03446

PK$SPLASH: splash10-00di-0900000000-9c85164306514c6d4c4b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  108.0212 94.37 196
  122.0368 283.2 589
  123.0444 480.4 999
  167.0345 43.06 90
//

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