MassBank Record: KO001078



 Homogentisic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001078
RECORD_TITLE: Homogentisic acid; LC-ESI-QQ; MS2; CE:30 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$LINK: PUBCHEM SID:3825
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 167 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0900000000-4bd53b0472edd31e8609 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 67.200 34653.5 1 69.400 19802.0 1 79.000 54455.5 1 80.000 59406.0 2 83.000 128713.0 3 94.900 89109.0 2 102.300 59406.0 2 107.100 19802.0 1 107.900 12222784.5 312 111.100 9901.0 1 121.200 212871.5 5 121.900 39103999.5 999 123.200 12970310.0 331 124.200 163366.5 4 152.400 188119.0 5 167.100 9901.0 1 //