MassBank Record: KO001071



 Homovanillic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001071
RECORD_TITLE: Homovanillic 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 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0019-0900000000-aafe8aee1cf8c42b941a PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 44.700 24752.5 1 49.000 173267.5 2 59.000 930694.0 12 73.000 148515.0 2 74.600 34653.5 1 89.200 79208.0 1 91.900 64356.5 1 92.800 559406.5 7 94.700 14851.5 1 99.100 376238.0 5 104.600 14851.5 1 107.900 133663.5 2 108.800 94059.5 1 113.100 34653.5 1 118.900 84158.5 1 121.100 430693.5 6 122.400 336634.0 4 122.900 138614.0 2 123.900 207921.0 3 124.200 133663.5 2 136.000 1019803.0 13 137.100 77376315.0 999 141.000 113861.5 1 144.800 49505.0 1 150.800 628713.5 8 166.000 44554.5 1 181.100 75688194.5 977 199.600 24752.5 1 //