ACCESSION: MSBNK-BAFG-CSL2311108259
RECORD_TITLE: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine; LC-ESI-QTOF; MS2; 35 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₂₀H₂₃N
CH$EXACT_MASS: 277.183
CH$SMILES: CC=C1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
CH$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
CH$LINK: CAS 30223-73-5
CH$LINK: INCHIKEY AJRJPORIQGYFMT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.33 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 278.1904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001i-0090000000-373a8597c936125578fb
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  56.0539 1.49 1
  57.0677 0.7 0
  58.0677 4.98 4
  70.0648 1.89 1
  77.0383 0.2 0
  91.0614 3.68 3
  96.0845 0.3 0
  98.0973 2.39 2
  103.0489 0.4 0
  105.0714 3.18 3
  115.0554 0.4 0
  117.0699 1.19 1
  118.0634 2.09 2
  120.0793 0.2 0
  124.1122 0.3 0
  128.0672 0.5 0
  129.072 1.89 1
  130.0722 0.4 0
  131.0849 0.4 0
  132.0885 0.3 0
  142.0801 0.4 0
  143.0845 2.09 2
  144.0834 1.79 1
  145.1039 0.3 0
  152.07 0.7 0
  154.0723 0.8 0
  155.0854 0.7 0
  156.0877 5.87 5
  157.0933 8.56 8
  158.1021 17.32 17
  159.0999 2.09 2
  165.0755 1.79 1
  167.0886 1.59 1
  170.1018 5.87 5
  171.1121 7.56 7
  172.1156 22.1 22
  173.1221 3.18 3
  177.0772 0.4 0
  178.083 3.38 3
  180.088 0.4 0
  185.1267 1.49 1
  186.1345 110.68 110
  187.14 13.74 13
  191.0903 1.89 1
  200.1494 24.39 24
  201.1547 41.7 41
  206.1003 3.38 3
  207.1097 14.13 14
  208.116 5.27 5
  219.1135 29.46 29
  220.1151 10.35 10
  221.1191 3.18 3
  222.1309 0.6 0
  234.1367 999 999
  235.1376 132.48 132
  236.1521 3.09 3
  248.1533 30.95 30
  249.1599 385.39 385
  250.1626 63.3 63
  263.174 2.29 2
  278.1904 400.61 400
//