MassBank Record: EA282512



 EDDP; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282512
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-001i-0390000000-fcbd1627e51f83bc58c6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.27 70.0651 C4H8N+ 1 70.0651 -0.22 91.0542 C7H7+ 1 91.0542 0.04 103.0542 C8H7+ 1 103.0542 0.23 105.0698 C8H9+ 1 105.0699 -0.73 115.0541 C9H7+ 1 115.0542 -1.19 117.0696 C9H9+ 1 117.0699 -1.94 118.065 C8H8N+ 1 118.0651 -0.98 124.1124 C8H14N+ 1 124.1121 2.45 128.0619 C10H8+ 1 128.0621 -0.79 129.0698 C10H9+ 1 129.0699 -0.59 131.0852 C10H11+ 1 131.0855 -2.19 143.0731 C10H9N+ 1 143.073 1.39 143.0852 C11H11+ 1 143.0855 -2.56 144.0804 C10H10N+ 1 144.0808 -2.54 156.0806 C11H10N+ 1 156.0808 -1 157.0885 C11H11N+ 1 157.0886 -0.39 158.0963 C11H12N+ 1 158.0964 -0.67 170.0961 C12H12N+ 1 170.0964 -1.62 171.1042 C12H13N+ 1 171.1043 -0.18 172.112 C12H14N+ 1 172.1121 -0.5 178.078 C14H10+ 1 178.0777 1.62 184.1119 C13H14N+ 1 184.1121 -0.9 186.1277 C13H16N+ 1 186.1277 -0.03 192.0932 C15H12+ 1 192.0934 -1 193.0885 C14H11N+ 1 193.0886 -0.31 193.1008 C15H13+ 1 193.1012 -2.11 200.1433 C14H18N+ 1 200.1434 -0.38 201.1511 C14H19N+ 1 201.1512 -0.5 204.0931 C16H12+ 1 204.0934 -1.33 205.101 C16H13+ 1 205.1012 -1.11 206.0967 C15H12N+ 1 206.0964 1.52 207.1042 C15H13N+ 1 207.1043 -0.15 208.1119 C15H14N+ 1 208.1121 -1.09 217.1019 C17H13+ 1 217.1012 3.42 218.0967 C16H12N+ 1 218.0964 1.3 219.1041 C16H13N+ 1 219.1043 -0.55 220.1121 C16H14N+ 1 220.1121 0.2 221.1201 C16H15N+ 1 221.1199 0.86 232.1123 C17H14N+ 1 232.1121 0.84 233.1199 C17H15N+ 1 233.1199 0.08 234.1278 C17H16N+ 1 234.1277 0.27 235.1361 C17H17N+ 1 235.1356 2.38 236.1443 C17H18N+ 1 236.1434 3.83 248.1432 C18H18N+ 1 248.1434 -0.79 249.1511 C18H19N+ 1 249.1512 -0.37 262.1581 C19H20N+ 1 262.159 -3.38 278.1914 C20H24N+ 1 278.1903 3.82 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 58.0651 30160.8 3 70.0651 33192.9 4 91.0542 124131.5 16 103.0542 34848.9 4 105.0698 96047.5 12 115.0541 58235.2 7 117.0696 33673.4 4 118.065 69237.7 8 124.1124 36330.3 4 128.0619 20999.6 2 129.0698 78538.8 10 131.0852 22203.3 2 143.0731 16978.3 2 143.0852 20545.9 2 144.0804 31340.4 4 156.0806 40317.2 5 157.0885 119163.4 15 158.0963 368366.3 47 170.0961 56432.4 7 171.1042 230953.3 29 172.112 373645.4 48 178.078 36586.7 4 184.1119 18309.7 2 186.1277 2971038.2 385 192.0932 32048.9 4 193.0885 40311.8 5 193.1008 48349.7 6 200.1433 327034.4 42 201.1511 344305.8 44 204.0931 14614.1 1 205.101 34460.8 4 206.0967 47069.9 6 207.1042 355027.3 46 208.1119 39145.1 5 217.1019 22199.3 2 218.0967 40711.7 5 219.1041 521128.3 67 220.1121 99773.3 12 221.1201 36789.2 4 232.1123 30841.5 3 233.1199 77922.1 10 234.1278 7708314.1 999 235.1361 15372.8 1 236.1443 15723.6 2 248.1432 492257.2 63 249.1511 743797.5 96 262.1581 50205.6 6 278.1914 520294.9 67 //

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