MassBank Record: EA282510



 EDDP; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282510
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2825

CH$NAME: EDDP CH$NAME: (2E)-2-ethylidene-1,5-dimethyl-3,3-diphenyl-pyrrolidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H23N CH$EXACT_MASS: 277.1830 CH$SMILES: C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ CH$LINK: CAS 30223-73-5 CH$LINK: KEGG C16659 CH$LINK: PUBCHEM CID:5352621 CH$LINK: INCHIKEY AJRJPORIQGYFMT-RMOCHZDMSA-N CH$LINK: CHEMSPIDER 4509491
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.1909 MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-0090000000-50882d1c707a7083b76b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 172.1114 C12H14N+ 1 172.1121 -3.69 186.1274 C13H16N+ 1 186.1277 -1.75 200.1434 C14H18N+ 1 200.1434 0.07 201.1511 C14H19N+ 1 201.1512 -0.5 207.1043 C15H13N+ 1 207.1043 0.19 234.1277 C17H16N+ 1 234.1277 -0.11 236.143 C17H18N+ 1 236.1434 -1.42 248.1433 C18H18N+ 1 248.1434 -0.19 249.1512 C18H19N+ 1 249.1512 -0.16 263.166 C19H21N+ 1 263.1669 -3.42 278.1904 C20H24N+ 1 278.1903 0.34 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 172.1114 18793.9 1 186.1274 71887.1 4 200.1434 145003.3 9 201.1511 241772.5 16 207.1043 24827.6 1 234.1277 1010235.7 67 236.143 23398.4 1 248.1433 74243.2 4 249.1512 2614430 174 263.166 28805 1 278.1904 14950702.6 999 //