MassBank Record: EA282506



 EDDP; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282506
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-001i-0390000000-662ad858bf95fe01a3a0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0649 C3H8N+ 1 58.0651 -3.2 70.0651 C4H8N+ 1 70.0651 -0.94 91.0541 C7H7+ 1 91.0542 -1.28 98.0966 C6H12N+ 1 98.0964 1.98 103.0546 C8H7+ 1 103.0542 3.53 105.0698 C8H9+ 1 105.0699 -0.54 115.0545 C9H7+ 1 115.0542 1.94 117.0697 C9H9+ 1 117.0699 -1.34 118.0651 C8H8N+ 1 118.0651 -0.47 128.0622 C10H8+ 1 128.0621 0.92 129.0699 C10H9+ 1 129.0699 -0.13 143.0849 C11H11+ 1 143.0855 -4.52 144.0811 C10H10N+ 1 144.0808 2.04 157.0887 C11H11N+ 1 157.0886 0.7 158.0964 C11H12N+ 1 158.0964 -0.04 165.0703 C13H9+ 1 165.0699 2.69 170.0962 C12H12N+ 1 170.0964 -1.5 171.1042 C12H13N+ 1 171.1043 -0.3 172.1121 C12H14N+ 1 172.1121 -0.09 178.0778 C14H10+ 1 178.0777 0.44 186.1277 C13H16N+ 1 186.1277 0.08 191.0856 C15H11+ 1 191.0855 0.64 200.1433 C14H18N+ 1 200.1434 -0.23 201.1513 C14H19N+ 1 201.1512 0.34 203.0861 C16H11+ 1 203.0855 2.92 206.0967 C15H12N+ 1 206.0964 1.18 207.1043 C15H13N+ 1 207.1043 0.24 208.1112 C15H14N+ 1 208.1121 -4.06 219.1041 C16H13N+ 1 219.1043 -0.69 220.1121 C16H14N+ 1 220.1121 0.06 221.1199 C16H15N+ 1 221.1199 0.18 232.111 C17H14N+ 1 232.1121 -4.64 233.1198 C17H15N+ 1 233.1199 -0.26 234.1278 C17H16N+ 1 234.1277 0.15 235.1353 C17H17N+ 1 235.1356 -0.98 248.1433 C18H18N+ 1 248.1434 -0.27 249.1511 C18H19N+ 1 249.1512 -0.37 262.1591 C19H20N+ 1 262.159 0.13 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 58.0649 44835.2 3 70.0651 86137 7 91.0541 259161.3 21 98.0966 62353 5 103.0546 28453.4 2 105.0698 148534.9 12 115.0545 62438.5 5 117.0697 57649.6 4 118.0651 84490.1 7 128.0622 35502.6 3 129.0699 154487.8 13 143.0849 35155.5 2 144.0811 40621.8 3 157.0887 160059.1 13 158.0964 517965.8 43 165.0703 24878.1 2 170.0962 78717.7 6 171.1042 363317.9 30 172.1121 515181.1 43 178.0778 34402.6 2 186.1277 4479567.9 378 191.0856 35782.9 3 200.1433 532137 44 201.1513 548614.6 46 203.0861 38004.9 3 206.0967 97344 8 207.1043 533220 45 208.1112 58169.6 4 219.1041 796551.1 67 220.1121 113973.3 9 221.1199 38829.7 3 232.111 37813.4 3 233.1198 182961.2 15 234.1278 11813480.6 999 235.1353 32822.9 2 248.1433 710104 60 249.1511 1071204.3 90 262.1591 61966.8 5 //

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