MassBank Record: AU161505



 EDDP; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU161505
RECORD_TITLE: EDDP; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 6.4 min AC$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 278.1902 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: splash10-00m0-0590000000-314e4bf1831bce418083 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0697 C9H9+ 1 117.0699 -1.4 118.0644 C8H8N+ 1 118.0651 -6.19 130.0643 C9H8N+ 1 130.0651 -5.97 132.0796 C9H10N+ 1 132.0808 -8.85 141.0693 C11H9+ 1 141.0699 -4.12 144.0786 C10H10N+ 1 144.0808 -15.02 155.0844 C12H11+ 1 155.0855 -7.11 158.0953 C11H12N+ 1 158.0964 -7.05 167.0853 C13H11+ 1 167.0855 -1.21 172.1106 C12H14N+ 1 172.1121 -8.75 179.0837 C14H11+ 1 179.0855 -10.38 184.1118 C13H14N+ 1 184.1121 -1.71 186.1271 C13H16N+ 1 186.1277 -3.26 192.0901 C15H12+ 1 192.0934 -16.68 201.149 C14H19N+ 1 201.1512 -11.01 202.0772 C16H10+ 1 202.0777 -2.38 204.0892 C16H12+ 1 204.0934 -20.37 205.0997 C16H13+ 1 205.1012 -7.27 207.1033 C15H13N+ 1 207.1043 -4.59 208.1077 C14[13]CH13N+ 1 208.1082 -2.37 217.0894 C16H11N+ 1 217.0886 3.51 219.1038 C16H13N+ 1 219.1043 -2.03 220.1077 C15[13]CH13N+ 1 220.1082 -2.05 234.1274 C17H16N+ 1 234.1277 -1.41 236.1338 C16H16N2+ 1 236.1308 12.68 262.1586 C19H20N+ 1 262.159 -1.61 278.1915 C20H24N+ 1 278.1903 4.23 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 117.0697 2332 5 118.0644 4252 10 130.0643 3092 7 132.0796 3236 7 141.0693 2416 5 144.0786 6856 16 155.0844 2128 5 158.0953 140960 333 167.0853 2512 5 172.1106 27024 63 179.0837 4612 10 184.1118 2372 5 186.1271 236480 558 192.0901 5692 13 201.149 6080 14 202.0772 4368 10 204.0892 4688 11 205.0997 4228 9 207.1033 25744 60 208.1077 4772 11 217.0894 5132 12 219.1038 221664 523 220.1077 35916 84 234.1274 422744 999 236.1338 4700 11 262.1586 2480 5 278.1915 2444 5 //

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