ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 11624
CH$LINK: COMPTOX DTXSID90211148

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
//