MassBank Record: MSJ00002



 Feruloyltyramine; LC-ESI-ITTOF; MS2; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00002
RECORD_TITLE: Feruloyltyramine; LC-ESI-ITTOF; MS2; [M+H]+
DATE: 2016.01.19 (2014.07.16)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_1 MS2 data
COMMENT: [MS1] MSJ00001

CH$NAME: Feruloyltyramine CH$COMPOUND_CLASS: Natural Product; Phenylpropanoids; ferulic acid esters CH$FORMULA: C18H19NO4 CH$EXACT_MASS: 313.13141 CH$SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O CH$IUPAC: InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ CH$LINK: CHEMSPIDER 4444168 CH$LINK: KEGG C02717 CH$LINK: KNAPSACK C00025334 CH$LINK: PUBCHEM CID:5280537 CH$LINK: INCHIKEY NPNNKDMSXVRADT-WEVVVXLNSA-N CH$LINK: COMPTOX DTXSID30904143 SP$SCIENTIFIC_NAME: Solanaceae
AC$INSTRUMENT: LCMS-ITTOF, Shimadzu AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: MASS_ACCURACY 10 ppm or better AC$MASS_SPECTROMETRY: NEBULIZER 1.5 L/min AC$CHROMATOGRAPHY: COLUMN_NAME Agilent Poroshell 120 EC-C18 (2.1 x 75 mm) AC$CHROMATOGRAPHY: FLOW_GRADIENT 10-70% acetonitrile for 8 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min AC$CHROMATOGRAPHY: SOLVENT H2O (0.1% formate)/acetonitrile (0.1% formate)
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1398 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0900000000-9fe3d5e700a5f76e3c6e PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 117.0337 165311 13 145.0283 3018562 242 146.0327 208472 17 177.0548 12477838 999 178.0586 1457198 117 //

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