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MassBank Record: PR100767

m-Hydroxycinnamic acid; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-

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

ACCESSION: PR100767
RECORD_TITLE: m-Hydroxycinnamic acid; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: m-Hydroxycinnamic acid
CH$NAME: 3-Hydroxycinnamic acid
CH$NAME: m-Coumaric Acid
CH$NAME: 3-Coumaric Acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C=Cc(c1)cc(O)cc1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
CH$LINK: CAS 588-30-7
CH$LINK: CHEMSPIDER 553147
CH$LINK: KEGG C12621
CH$LINK: PUBCHEM CID:637541
CH$LINK: INCHIKEY KKSDGJDHHZEWEP-SNAWJCMRSA-N
CH$LINK: COMPTOX DTXSID00891551

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 163.03954
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-d256885fb0f35d3d6680
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  145.8822 128.9 999
  162.8850 10.55 82
//

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