MassBank Record: AU161505

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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)

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
//