ACCESSION: MSBNK-BGC_Munich-RP015502
RECORD_TITLE: 2-Hydroxyphenylacetic acid; LC-ESI-QTOF; MS2; CE: 20; 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 155

CH$NAME: 2-Hydroxyphenylacetic acid
CH$NAME: 2-(2-hydroxyphenyl)acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.0473
CH$SMILES: OC(=O)Cc1ccccc1O
CH$IUPAC: InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
CH$LINK: CAS 614-75-5
CH$LINK: CHEBI 28478
CH$LINK: KEGG C05852
CH$LINK: PUBCHEM CID:11970
CH$LINK: INCHIKEY CCVYRRGZDBSHFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11476
CH$LINK: COMPTOX DTXSID1060633

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.019 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 107.0489
MS$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$SPLASH: splash10-0a4i-1900000000-041c806f160c17680992
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.038 1030 59
  78.0458 108 6
  80.0579 182 10
  85.0763 44 2
  93.0708 56 3
  95.0482 1002 57
  105.0431 264 15
  106.0408 104 5
  107.0489 17418 999
  108.0519 1126 64
  135.0438 286 16
//