MassBank Record: RP004501



 3-Hydroxyphenylacetic 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: RP004501
RECORD_TITLE: 3-Hydroxyphenylacetic acid; LC-ESI-QTOF; MS2; CE: 10; 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 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 2.875 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: splash10-0a4i-0900000000-28585bc03a6662b03768 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 73.0644 90 10 79.0542 100 11 89.0593 40 4 107.049 8500 999 108.0522 756 88 153.0551 196 23 //