MassBank Record: KO001074



 Homovanillic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001074
RECORD_TITLE: Homovanillic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-9200000000-1bc951858c2e658a79af PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 49.000 123762.5 90 58.800 480198.5 347 64.800 44554.5 32 67.000 1381189.5 999 78.600 54455.5 39 80.700 14851.5 11 89.300 14851.5 11 92.700 29703.0 21 94.300 34653.5 25 106.700 19802.0 14 108.300 29703.0 21 109.900 14851.5 11 119.800 29703.0 21 121.300 153465.5 111 121.900 202970.5 147 137.000 118812.0 86 //