ACCESSION: MSBNK-Keio_Univ-KO001076
RECORD_TITLE: Homogentisic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-014i-0900000000-f4eba60d63bd99e18b8b
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  78.600 79208.0 1
  102.000 34653.5 1
  107.900 99010.0 1
  121.900 272277.5 4
  123.100 35311916.5 485
  148.800 39604.0 1
  151.800 410891.5 6
  165.800 19802.0 1
  167.200 72797102.5 999
//