ACCESSION: MSBNK-RIKEN_ReSpect-PS055907
RECORD_TITLE: 2,5-Dihydroxyphenylacetate, 2,5-Dihydroxyphenylacetic acid, Homogentisate, 2,5-Dihydroxybenzeneacetic acid, 2,5-DHPOP, Alcapton, Homogentisinic acid, Homogentisic acid; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, H8004(H0751).
COMMENT: PRIMe compound in-house ID T0067
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 2,5-Dihydroxyphenylacetate
CH$NAME: 2,5-Dihydroxyphenylacetic 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$LINK: KEGG C00544
CH$LINK: PUBCHEM CID:780
CH$LINK: INCHIKEY IGMNYECMUMZDDF-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 167.13

PK$SPLASH: splash10-014i-0900000000-dadad3f844fdd23cd535
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  123.0 39678.0 352
  166.0 12240.0 109
  167.0 112491.0 999
//