MassBank Record: MSJ00003



 Feruloylputrescine; LC-ESI-ITTOF; MS; Positive 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00003
RECORD_TITLE: Feruloylputrescine; LC-ESI-ITTOF; MS; Positive
DATE: 2016.01.19 (2014.07.16)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_2 MS1 data
COMMENT: [MS2] MSJ00004

CH$NAME: Feruloylputrescine CH$NAME: Subaphyllin CH$COMPOUND_CLASS: Natural Product; Phenylpropanoids; ferulic acid esters CH$FORMULA: C14H20N2O3 CH$EXACT_MASS: 264.14739 CH$SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O CH$IUPAC: InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+ CH$LINK: CHEMSPIDER 4445108 CH$LINK: KEGG C10497 CH$LINK: KNAPSACK C00002780 CH$LINK: PUBCHEM CID:5281796 CH$LINK: INCHIKEY SFUVCMKSYKHYLD-FNORWQNLSA-N CH$LINK: COMPTOX DTXSID90904144 SP$SCIENTIFIC_NAME: Solanaceae
AC$INSTRUMENT: LCMS-ITTOF, Shimadzu AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$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$CHROMATOGRAPHY: SOLVENT H2O (0.1% formate)/acetonitrile (0.1% formate)
PK$SPLASH: splash10-014i-0090000000-5f3bf3093133e08b8383 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 265.15249 3519339 999 266.1566 587702 167 267.158 47254 13 287.1375 43816 12 //

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