ACCESSION: MSBNK-BGC_Munich-RP016813
RECORD_TITLE: p-Coumaric acid; LC-ESI-QTOF; MS2; CE: 40; 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 168

CH$NAME: p-Coumaric acid
CH$NAME: (E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.0473
CH$SMILES: c1cc(ccc1/C=C/C(=O)O)O
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
CH$LINK: CAS 501-98-4
CH$LINK: CHEBI 32374
CH$LINK: KEGG C00811
CH$LINK: PUBCHEM CID:637542
CH$LINK: INCHIKEY NGSWKAQJJWESNS-ZZXKWVIFSA-N
CH$LINK: CHEMSPIDER 553148
CH$LINK: COMPTOX DTXSID30901076

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.019 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.0407
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0401
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$SPLASH: splash10-00kf-9200000000-d1c95f4cca8e6b96b364
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0396 4236 324
  66.0433 128 9
  89.04 252 19
  91.0554 1720 131
  92.0273 172 13
  93.0347 13036 999
  94.0381 524 40
  104.027 170 13
  117.0353 576 44
  119.0508 3742 286
//