MassBank Record: EA282501



 EDDP; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282501
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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: splash10-0002-0090000000-ed39cb4e9396dfcf4623 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0648 C8H8N+ 1 118.0651 -2.93 172.1113 C12H14N+ 1 172.1121 -4.74 186.1281 C13H16N+ 1 186.1277 2.01 200.1432 C14H18N+ 1 200.1434 -1.03 201.1511 C14H19N+ 1 201.1512 -0.5 219.1042 C16H13N+ 1 219.1043 -0.23 234.1277 C17H16N+ 1 234.1277 -0.28 236.1433 C17H18N+ 1 236.1434 -0.28 248.1438 C18H18N+ 1 248.1434 1.55 249.1515 C18H19N+ 1 249.1512 1.28 250.1593 C18H20N+ 1 250.159 1.06 263.1663 C19H21N+ 1 263.1669 -1.98 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 118.0648 30928.4 1 172.1113 84057.1 3 186.1281 70249.7 2 200.1432 414250 15 201.1511 247657.7 9 219.1042 43445.8 1 234.1277 4768097.8 177 236.1433 39275.2 1 248.1438 676015.7 25 249.1515 26868816.3 999 250.1593 238667.6 8 263.1663 137463.4 5 //

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