MassBank Record: RP018201



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

ACCESSION: RP018201
RECORD_TITLE: Homovanillic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 182

CH$NAME: Homovanillic acid CH$NAME: 2-(4-hydroxy-3-methoxyphenyl)acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C9H10O4 CH$EXACT_MASS: 182.0579 CH$SMILES: O=C(O)Cc1cc(OC)c(O)cc1 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$LINK: CHEBI 545959 CH$LINK: KEGG C05582 CH$LINK: PUBCHEM CID:1738 CH$LINK: INCHIKEY QRMZSPFSDQBLIX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1675
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.844 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 137.0599 MS$FOCUSED_ION: PRECURSOR_M/Z 183.0652 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-000i-0900000000-3b6a6f923c8c4f4c348d PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 63.0683 68 2 64.0183 54 1 64.063 58 2 72.0807 144 5 73.0281 50 1 78.0057 42 1 79.0549 58 2 82.077 50 1 91.9891 50 1 93.0342 44 1 96.9912 36 1 103.0022 64 2 107.0486 118 4 109.0283 44 1 118.9843 38 1 119.0371 36 1 122.0313 38 1 123.0395 108 3 126.0782 64 2 130.9862 56 1 132.0216 52 1 132.0327 58 2 135.0804 50 1 137.06 28522 999 138.0631 3096 108 151.003 42 1 153.0541 112 3 179.9928 102 3 181.0483 236 8 182.0574 4706 164 183.0644 1768 61 //