MassBank Record: PR100480



 Coniferyl aldehyde; 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) \n

ACCESSION: PR100480
RECORD_TITLE: Coniferyl aldehyde; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 4-Hydroxy-3-methoxycinnamaldehyde CH$NAME: Coniferyl aldehyde CH$NAME: Coniferaldehyde CH$NAME: Ferulaldehyde CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H10O3 CH$EXACT_MASS: 178.06299 CH$SMILES: [H]C(=O)C=Cc(c1)cc(OC)c(O)c1 CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ CH$LINK: CAS 458-36-6 CH$LINK: CHEMSPIDER 4444167 CH$LINK: KAPPAVIEW KPC00396 CH$LINK: KEGG C02666 CH$LINK: KNAPSACK C00002728 CH$LINK: PUBCHEM CID:5280536 CH$LINK: INCHIKEY DKZBBWMURDFHNE-NSCUHMNNSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 177.05519 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0900000000-6c2a7a0531034adf8290 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 134.0375 34.93 60 162.0311 580.9 999 177.0552 166.8 287 //