ACCESSION: MSBNK-MSSJ-MSJ00003
RECORD_TITLE: Feruloylputrescine; LC-ESI-ITTOF; MS; Positive
DATE: 2016.01.19 (Created 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$CHROMATOGRAPHY: SOLVENT A H2O (0.1% formate)
AC$CHROMATOGRAPHY: SOLVENT B 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
//