MassBank Record: RP004503



 3-Hydroxyphenylacetic 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: RP004503
RECORD_TITLE: 3-Hydroxyphenylacetic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 45

CH$NAME: 3-Hydroxyphenylacetic acid CH$NAME: 2-(3-hydroxyphenyl)acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C8H8O3 CH$EXACT_MASS: 152.04734 CH$SMILES: c1cc(cc(c1)O)CC(=O)O CH$IUPAC: InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CH$LINK: CAS 621-37-4 CH$LINK: CHEBI 17445 CH$LINK: KEGG C05593 CH$LINK: PUBCHEM CID:12122 CH$LINK: INCHIKEY FVMDYYGIDFPZAX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11624
AC$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 2.875 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 107.0491 MS$FOCUSED_ION: PRECURSOR_M/Z 153.0546 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: splash10-004i-9100000000-bb975414c6d39ad2854c PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 53.0382 92 34 65.0383 46 17 68.9965 64 23 69.034 58 21 77.0382 2680 999 78.0427 118 43 79.0541 1522 567 80.0501 56 20 80.0577 68 25 81.0327 206 76 89.0381 74 27 95.0486 1748 651 105.0458 348 129 107.0493 1060 395 //