MassBank Record: EA282511



 EDDP; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282511
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-003s-0090000000-7aba3e43817c9478f817 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.065 C3H8N+ 1 58.0651 -2.51 91.0542 C7H7+ 1 91.0542 -0.29 105.0698 C8H9+ 1 105.0699 -0.92 118.065 C8H8N+ 1 118.0651 -0.81 129.0698 C10H9+ 1 129.0699 -0.9 143.0856 C11H11+ 1 143.0855 0.65 171.1043 C12H13N+ 1 171.1043 0 172.1119 C12H14N+ 1 172.1121 -1.31 186.1276 C13H16N+ 1 186.1277 -0.68 200.1432 C14H18N+ 1 200.1434 -0.88 201.151 C14H19N+ 1 201.1512 -0.75 207.1042 C15H13N+ 1 207.1043 -0.44 208.1122 C15H14N+ 1 208.1121 0.4 217.088 C16H11N+ 1 217.0886 -2.63 221.1198 C16H15N+ 1 221.1199 -0.37 233.1205 C17H15N+ 1 233.1199 2.44 234.1277 C17H16N+ 1 234.1277 0.06 235.1351 C17H17N+ 1 235.1356 -2 236.1431 C17H18N+ 1 236.1434 -1.34 237.1511 C17H19N+ 1 237.1512 -0.59 248.1432 C18H18N+ 1 248.1434 -0.83 249.1511 C18H19N+ 1 249.1512 -0.41 250.1591 C18H20N+ 1 250.159 0.46 262.1585 C19H20N+ 1 262.159 -2.16 263.1667 C19H21N+ 1 263.1669 -0.73 278.19 C20H24N+ 1 278.1903 -1.17 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 58.065 24185.5 3 91.0542 62697.6 9 105.0698 59820.7 8 118.065 24919.3 3 129.0698 58713.1 8 143.0856 19271 2 171.1043 52515.4 7 172.1119 205394.5 30 186.1276 1241552.2 181 200.1432 437990.2 63 201.151 670910.6 98 207.1042 179078.9 26 208.1122 23398.9 3 217.088 21005.5 3 221.1198 26346.9 3 233.1205 31313.3 4 234.1277 6838554.6 999 235.1351 39419 5 236.1431 63958.4 9 237.1511 22736.6 3 248.1432 403465.1 58 249.1511 3671304.2 536 250.1591 30590.1 4 262.1585 67348.8 9 263.1667 29180.4 4 278.19 4340933.4 634 //