MassBank Record: RP018203



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

ACCESSION: RP018203
RECORD_TITLE: Homovanillic acid; LC-ESI-QTOF; MS2; CE: 40; 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 40 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: splash10-0006-9100000000-561562da5314de42259b PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 45.0447 72 1 53.0129 84 1 76.0314 106 1 79.0173 242 4 79.0536 3180 54 81.0327 5744 97 81.0699 822 13 85.0276 88 1 91.0543 1632 27 93.0335 592 10 94.0408 58768 999 97.0278 60 1 105.0441 446 7 107.0493 536 9 109.0279 922 15 112.0517 64 1 122.0359 6564 111 123.0394 730 12 135.0409 164 2 137.0592 3276 55 138.0626 438 7 //