MassBank Record: RP018212



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

ACCESSION: RP018212
RECORD_TITLE: Homovanillic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 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 2.841 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 181.0513 MS$FOCUSED_ION: PRECURSOR_M/Z 181.0506 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: splash10-0079-1900000000-9ac7222631e1227e8e13 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 77.0391 164 241 94.0429 124 182 95.0511 62 91 108.0219 70 103 109.0302 28 41 122.0384 576 848 123.0461 30 44 137.0613 678 999 153.0567 36 53 181.0509 170 250 //