ACCESSION: MSBNK-Keio_Univ-KO001077
RECORD_TITLE: Homogentisic acid; LC-ESI-QQ; MS2; CE:20 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 H060

CH$NAME: Homogentisate
CH$NAME: 2,5-Dihydroxyphenylacetic acid
CH$NAME: 2,5-Dihydroxyphenylacetate
CH$NAME: Homogentisic acid
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEBI 5755
CH$LINK: CHEMPDB OMD
CH$LINK: KEGG C00544
CH$LINK: NIKKAJI J5.750I
CH$LINK: PUBCHEM SID:3825
CH$LINK: INCHIKEY IGMNYECMUMZDDF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1060005

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-12e330dc18f0b128b961
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.200 39604.0 1
  78.900 128713.0 2
  83.200 94059.5 1
  95.100 39604.0 1
  101.200 24752.5 1
  102.000 118812.0 2
  108.000 3792083.0 51
  120.900 69307.0 1
  122.300 9079217.0 121
  123.100 74693144.0 999
  124.100 153465.5 2
  150.800 29703.0 1
  152.100 836634.5 11
  167.400 970298.0 13
//