ACCESSION: MSBNK-Eawag-EA282501
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0002-0090000000-ed39cb4e9396dfcf4623
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0648 C8H8N+ 1 118.0651 -2.93
  172.1113 C12H14N+ 1 172.1121 -4.74
  186.1281 C13H16N+ 1 186.1277 2.01
  200.1432 C14H18N+ 1 200.1434 -1.03
  201.1511 C14H19N+ 1 201.1512 -0.5
  219.1042 C16H13N+ 1 219.1043 -0.23
  234.1277 C17H16N+ 1 234.1277 -0.28
  236.1433 C17H18N+ 1 236.1434 -0.28
  248.1438 C18H18N+ 1 248.1434 1.55
  249.1515 C18H19N+ 1 249.1512 1.28
  250.1593 C18H20N+ 1 250.159 1.06
  263.1663 C19H21N+ 1 263.1669 -1.98
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  118.0648 30928.4 1
  172.1113 84057.1 3
  186.1281 70249.7 2
  200.1432 414250 15
  201.1511 247657.7 9
  219.1042 43445.8 1
  234.1277 4768097.8 177
  236.1433 39275.2 1
  248.1438 676015.7 25
  249.1515 26868816.3 999
  250.1593 238667.6 8
  263.1663 137463.4 5
//