MassBank Record: AU161503



 EDDP; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU161503
RECORD_TITLE: EDDP; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1615

CH$NAME: EDDP CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H23N CH$EXACT_MASS: 277.1830497 CH$SMILES: C\C=C1/N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 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$LINK: PUBCHEM CID:5378015 CH$LINK: INCHIKEY AJRJPORIQGYFMT-PVOVUMCXSA-N CH$LINK: CHEMSPIDER 4526936
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$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 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 6.5 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 278.19 MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0059-0090000000-f01c3a438abcc64ca27d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 158.0949 C11H12N+ 1 158.0964 -9.88 171.1033 C12H13N+ 1 171.1043 -5.52 186.1265 C13H16N+ 1 186.1277 -6.37 201.1498 C14H19N+ 1 201.1512 -7.03 208.1094 C15H14N+ 1 208.1121 -12.79 234.1271 C17H16N+ 1 234.1277 -2.49 235.1304 C16[13]CH16N+ 1 235.1316 -5.06 249.1506 C18H19N+ 1 249.1512 -2.32 250.1541 C17[13]CH19N+ 1 250.1551 -3.87 251.1589 C17H19N2+ 1 251.1543 18.43 278.1903 C20H24N+ 1 278.1903 0.04 279.1937 C19[13]CH24N+ 1 279.1936 0.36 280.1964 C18[13]C2H24N+ 1 280.1969 -1.78 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 158.0949 5312 7 171.1033 4968 7 186.1265 62648 89 201.1498 41324 59 208.1094 3564 5 234.1271 527092 756 235.1304 76896 110 249.1506 343860 493 250.1541 59052 84 251.1589 4156 5 278.1903 695888 999 279.1937 139592 200 280.1964 9164 13 //

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