ACCESSION: MSBNK-RIKEN-PR040212
RECORD_TITLE: Caffeic acid; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2008.03.03, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,4-dihydroxycinnamic acid
CH$NAME: Caffeic acid
CH$NAME: (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.04226
CH$SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)O)O
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
CH$LINK: CAS 501-16-6
CH$LINK: KEGG C01481
CH$LINK: PUBCHEM CID:689043
CH$LINK: INCHIKEY QAIPRVGONGVQAS-DUXPYHPUSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 179
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0019-0900000000-4536cd5cb66462881f2d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  89.0700 558.5 213
  91.0605 115.7 44
  106.0953 184.9 70
  107.0746 303.9 115
  108.0200 222.8 84
  109.0343 159 60
  117.0726 208.4 79
  132.0468 130.9 49
  133.0925 224.1 85
  134.0720 2619 999
  135.0622 2515 959
  135.9078 384.8 146
  136.8337 116.5 44
//