MassBank Record: EA282505



 EDDP; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282505
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 60%; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-003s-0090000000-63d85cf2e86bc7f935d6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.61 91.0542 C7H7+ 1 91.0542 -0.18 98.0963 C6H12N+ 1 98.0964 -1.28 105.0699 C8H9+ 1 105.0699 0.13 118.065 C8H8N+ 1 118.0651 -0.64 129.07 C10H9+ 1 129.0699 1.03 143.0855 C11H11+ 1 143.0855 -0.12 158.0963 C11H12N+ 1 158.0964 -0.86 171.1044 C12H13N+ 1 171.1043 0.58 172.1121 C12H14N+ 1 172.1121 0.31 186.1277 C13H16N+ 1 186.1277 -0.25 200.1433 C14H18N+ 1 200.1434 -0.58 201.1512 C14H19N+ 1 201.1512 -0.01 207.1048 C15H13N+ 1 207.1043 2.7 208.1118 C15H14N+ 1 208.1121 -1.57 219.1039 C16H13N+ 1 219.1043 -1.46 220.1112 C16H14N+ 1 220.1121 -3.84 221.1203 C16H15N+ 1 221.1199 1.85 233.121 C17H15N+ 1 233.1199 4.54 234.1278 C17H16N+ 1 234.1277 0.23 236.1436 C17H18N+ 1 236.1434 0.95 248.1434 C18H18N+ 1 248.1434 -0.06 249.1512 C18H19N+ 1 249.1512 0 278.1906 C20H24N+ 1 278.1903 1.09 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 58.0651 38667.9 4 91.0542 85556.3 8 98.0963 51363.3 5 105.0699 65933.4 6 118.065 31564.6 3 129.07 96541.6 10 143.0855 41800.5 4 158.0963 48511.7 5 171.1044 92156 9 172.1121 271517.6 28 186.1277 1621429.9 169 200.1433 641185.6 66 201.1512 944850.3 98 207.1048 224979.1 23 208.1118 64186.9 6 219.1039 49381.7 5 220.1112 56877 5 221.1203 43712.2 4 233.121 68390.6 7 234.1278 9583676.1 999 236.1436 92616.4 9 248.1434 614983.7 64 249.1512 5060408.8 527 278.1906 6379282.8 664 //

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