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MassBank Record: PT104510

trans-4-hydroxycinnamic acid, 4-Coumaric acid, (E)-3-(4-hydroxyphenyl)prop-2-enoic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PT104510
RECORD_TITLE: trans-4-hydroxycinnamic acid, 4-Coumaric acid, (E)-3-(4-hydroxyphenyl)prop-2-enoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: trans-4-hydroxycinnamic acid
CH$NAME: 4-Coumaric acid
CH$NAME: (E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Coumaric acid
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.16
CH$SMILES: C1=CC(=CC=C1C=CC(=O)O)O
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)
CH$LINK: CAS 501-98-4
CH$LINK: INCHIKEY NGSWKAQJJWESNS-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$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: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 165.05514

PK$SPLASH: splash10-00kb-3900000000-1118928776a5a6e213db
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0396 40.29 67
  77.0391 12.72 21
  91.0544 289.3 482
  119.0497 307.6 513
  147.0438 599.1 999
  165.0551 24.3 41
//

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