MassBank Record: PR100003



 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: PR100003
RECORD_TITLE: Coniferyl aldehyde; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (2009.09.10, 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 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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 179.07079 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00mn-2900000000-992c99004e6fde552d97 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 65.0402 92.97 95 77.0402 105.2 108 79.0555 174.3 178 91.0555 749.7 767 105.0714 201.7 206 107.0512 164 168 118.0427 205.3 210 119.0506 673.6 689 133.0661 233.2 239 136.0539 185.2 189 146.0382 252.4 258 147.0458 976.8 999 161.0615 598.9 613 179.0708 737.3 754 //