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MassBank Record: PR100005

trans-4-Hydroxy-3-methoxycinnamate; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+

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

ACCESSION: PR100005
RECORD_TITLE: trans-4-Hydroxy-3-methoxycinnamate; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2012.10.22)
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$NAME: trans-4-Hydroxy-3-methoxycinnamate
CH$NAME: 4-Hydroxy-3-methoxycinnamic acid
CH$NAME: Ferulic acid
CH$NAME: trans-ferulate
CH$NAME: 3-Methoxy-4-hydroxy-trans-cinnamate
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C10H10O4
CH$EXACT_MASS: 194.05791
CH$SMILES: COc(c1)c(O)ccc(C=CC(O)=O)1
CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
CH$LINK: CAS 1135-24-6
CH$LINK: CHEMSPIDER 393368
CH$LINK: KAPPAVIEW KPC00522
CH$LINK: KEGG C01494
CH$LINK: KNAPSACK C00002743
CH$LINK: PUBCHEM CID:445858
CH$LINK: INCHIKEY KSEBMYQBYZTDHS-HWKANZROSA-N
CH$LINK: COMPTOX DTXSID70892035

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 195.06571
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002b-0900000000-62b2ee8bf9571be3d97f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  145.0324 11.24 239
  149.0614 6.524 139
  177.0544 34.25 727
  194.9949 6.052 129
  195.0657 47.05 999
//

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