MassBank Record: PR100060

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trans-Cinnamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

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

ACCESSION: PR100060
RECORD_TITLE: trans-Cinnamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: trans-Cinnamic acid
CH$NAME: Zimtsaeure
CH$NAME: 3-Phenylpropenoic Acid
CH$NAME: trans-3-Phenylacrylic acid
CH$NAME: trans-3-Benzenepropenoic Acid
CH$NAME: trans-beta-Carboxystyrene
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C9H8O2
CH$EXACT_MASS: 148.05243
CH$SMILES: OC(=O)C=Cc(c1)cccc1
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$LINK: CHEMSPIDER 392447
CH$LINK: KAPPAVIEW KPC01028
CH$LINK: KEGG C00423
CH$LINK: KNAPSACK C00000170
CH$LINK: PUBCHEM CID:444539
CH$LINK: INCHIKEY WBYWAXJHAXSJNI-VOTSOKGWSA-N
CH$LINK: COMPTOX DTXSID5022489

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 149.06023
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-37c486fa03918355413c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  131.0512 8.178 101
  149.0074 8.39 103
  149.0555 81.15 999
//