ACCESSION: MSBNK-RIKEN-PR100707
RECORD_TITLE: Homogentisic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Homogentisic acid
CH$NAME: 2,5-DHPOP
CH$NAME: Homogentisate
CH$NAME: Homogentisinic acid
CH$NAME: 2,5-Dihydroxyphenylacetate
CH$NAME: 2,5-Dihydroxyphenylacetic acid
CH$NAME: Alcapton
CH$NAME: 2,5-Dihydroxybenzeneacetic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.04226
CH$SMILES: OC(=O)Cc(c1)c(O)ccc(O)1
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$LINK: CHEMSPIDER 759
CH$LINK: KAPPAVIEW KPC00599
CH$LINK: KEGG C00544
CH$LINK: KNAPSACK C00007309
CH$LINK: PUBCHEM CID:780
CH$LINK: INCHIKEY IGMNYECMUMZDDF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1060005

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

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
//