ACCESSION: MSBNK-MetaboLights-ML001251
RECORD_TITLE: 3-coumaric acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 12

CH$NAME: 3-coumaric acid
CH$NAME: 3-(3-hydroxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.0473
CH$SMILES: O=C(O)C=Cc1cccc(O)c1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)
CH$LINK: CHEBI 47925
CH$LINK: PUBCHEM CID:11496
CH$LINK: INCHIKEY KKSDGJDHHZEWEP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 553147

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 174.956
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0401
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-03xr-0900000000-c8ea61cfb3e956420385
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0555 C7H7- 1 91.0553 1.94
  93.0347 C6H5O- 1 93.0346 0.77
  119.0503 C8H7O- 1 119.0502 0.27
  121.0294 C7H5O2- 1 121.0295 -0.77
  134.0371 C8H6O2- 1 134.0373 -1.33
  135.0452 C8H7O2- 1 135.0452 0.64
  163.0401 C9H7O3- 1 163.0401 0.01
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0555 817.8 1
  93.0347 1251.8 2
  119.0503 300470.9 660
  121.0294 3959.1 8
  134.0371 644.9 1
  135.0452 8595.3 18
  163.0401 454319.3 999
//