MassBank Record: KO001072



 Homovanillic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001072
RECORD_TITLE: Homovanillic 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 H059

CH$NAME: Homovanillate CH$NAME: Homovanillic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H10O4 CH$EXACT_MASS: 182.05791 CH$SMILES: COc(c1)c(O)ccc(CC(O)=O)1 CH$IUPAC: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) CH$LINK: CAS 306-08-1 CH$LINK: KEGG C05582 CH$LINK: NIKKAJI J61.262F CH$LINK: PUBCHEM SID:7908
AC$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$FOCUSED_ION: PRECURSOR_M/Z 181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-1900000000-313fe6eb451badd5c052 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 44.700 54455.5 5 49.200 391089.5 38 59.100 1301981.5 128 66.900 133663.5 13 72.800 54455.5 5 77.000 59406.0 6 78.900 29703.0 3 85.000 29703.0 3 89.200 64356.5 6 91.400 9901.0 1 93.400 29703.0 3 99.200 183168.5 18 105.100 133663.5 13 107.200 84158.5 8 108.800 39604.0 4 111.000 39604.0 4 119.100 54455.5 5 120.700 168317.0 17 122.100 3831687.0 376 136.000 103960.5 10 137.100 10168327.0 999 166.300 44554.5 4 181.100 2534656.0 249 //