ACCESSION: MSBNK-Antwerp_Univ-METOX_N109828_B8BB
RECORD_TITLE: trans-Cinnamic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1098

CH$NAME: trans-Cinnamic acid
CH$NAME: Cinnamic acid
CH$NAME: (E)-3-phenylprop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₈O₂
CH$EXACT_MASS: 148.0524
CH$SMILES: OC(=O)\C=C\C1=CC=CC=C1
CH$IUPAC: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
CH$LINK: CAS 140-10-3
CH$LINK: CHEBI 35697
CH$LINK: KEGG C00423
CH$LINK: PUBCHEM CID:444539
CH$LINK: INCHIKEY WBYWAXJHAXSJNI-VOTSOKGWSA-N
CH$LINK: CHEMSPIDER 392447

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1699
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.475 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 147.0452
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1866808
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 3.5.2.1

PK$SPLASH: splash10-0kav-9500000000-ef56da69d6c51b2ddc8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0063 C3H2O2- 1 70.006 3.65
  72.023 C3H4O2- 1 72.0217 18.8
  75.0222 C6H3- 1 75.024 -24.22
  75.0446 C3H7O2- 1 75.0452 -7.76
  83.0514 C5H7O- 1 83.0502 13.53
  85.0094 C7H- 1 85.0084 12.06
  87.0257 C7H3- 1 87.024 19.29
  92.0269 C6H4O- 1 92.0268 1.1
  94.0445 C6H6O- 1 94.0424 21.89
  99.0227 C8H3- 1 99.024 -13.73
  100.0325 C8H4- 1 100.0318 6.58
  106.0052 C6H2O2- 1 106.006 -7.6
  112.0345 C9H4- 1 112.0318 23.37
  115.0169 C8H3O- 1 115.0189 -17.84
  129.0323 C9H5O- 1 129.0346 -17.77
  133.0288 C8H5O2- 1 133.0295 -5.55
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.0063 15.4 589
  72.023 18 689
  75.0222 16.2 621
  75.0446 15.1 577
  83.0514 21 805
  85.0094 19.6 751
  87.0257 17.2 656
  92.0269 21.6 826
  94.0445 17 651
  99.0227 22 844
  100.0325 26.1 999
  106.0052 20 765
  112.0345 18.1 691
  115.0169 15.8 604
  129.0323 17.8 682
  133.0288 18.2 698
//