MassBank Record: EA282507

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EDDP; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EA282507
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0540-0890000000-fc3340f6c780ad055d08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.96
  70.065 C4H8N+ 1 70.0651 -1.37
  91.0542 C7H7+ 1 91.0542 -0.18
  103.0543 C8H7+ 1 103.0542 0.52
  105.07 C8H9+ 1 105.0699 0.79
  115.0543 C9H7+ 1 115.0542 0.29
  117.0698 C9H9+ 1 117.0699 -0.31
  118.0652 C8H8N+ 1 118.0651 0.54
  124.1122 C8H14N+ 1 124.1121 0.68
  128.062 C10H8+ 1 128.0621 -0.64
  129.0699 C10H9+ 1 129.0699 -0.21
  132.0805 C9H10N+ 1 132.0808 -2.24
  143.073 C10H9N+ 1 143.073 0.69
  144.0814 C10H10N+ 1 144.0808 4.26
  156.081 C11H10N+ 1 156.0808 1.31
  157.0886 C11H11N+ 1 157.0886 0.06
  158.0964 C11H12N+ 1 158.0964 -0.29
  165.0697 C13H9+ 1 165.0699 -1.31
  170.0965 C12H12N+ 1 170.0964 0.67
  171.1043 C12H13N+ 1 171.1043 0.29
  172.1121 C12H14N+ 1 172.1121 0.26
  178.0779 C14H10+ 1 178.0777 0.94
  186.1278 C13H16N+ 1 186.1277 0.24
  191.0854 C15H11+ 1 191.0855 -0.66
  200.1434 C14H18N+ 1 200.1434 0.17
  202.0783 C16H10+ 1 202.0777 2.76
  203.0853 C16H11+ 1 203.0855 -1.31
  206.0963 C15H12N+ 1 206.0964 -0.46
  207.1043 C15H13N+ 1 207.1043 0.24
  218.0967 C16H12N+ 1 218.0964 1.07
  219.1043 C16H13N+ 1 219.1043 0.18
  220.112 C16H14N+ 1 220.1121 -0.34
  232.1124 C17H14N+ 1 232.1121 1.4
  233.1197 C17H15N+ 1 233.1199 -0.95
  234.1277 C17H16N+ 1 234.1277 -0.07
  248.1434 C18H18N+ 1 248.1434 0.22
  249.1513 C18H19N+ 1 249.1512 0.36
  262.1597 C19H20N+ 1 262.159 2.42
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  58.0651 41774.1 7
  70.065 56230 9
  91.0542 457369.9 80
  103.0543 145593.2 25
  105.07 115172.4 20
  115.0543 257023.1 45
  117.0698 83062.4 14
  118.0652 178646.8 31
  124.1122 63239.2 11
  128.062 123791.2 21
  129.0699 229836 40
  132.0805 53447.9 9
  143.073 119072.9 20
  144.0814 86533.1 15
  156.081 137905 24
  157.0886 1031357.3 181
  158.0964 1975517.7 346
  165.0697 65529.7 11
  170.0965 348138.3 61
  171.1043 420795.5 73
  172.1121 437930.9 76
  178.0779 190198.5 33
  186.1278 3768200.2 661
  191.0854 137298.8 24
  200.1434 306399.8 53
  202.0783 90405.2 15
  203.0853 78478 13
  206.0963 245669.5 43
  207.1043 495196.9 86
  218.0967 398145.1 69
  219.1043 2644867.6 464
  220.112 152230.2 26
  232.1124 154965.3 27
  233.1197 331866.3 58
  234.1277 5688381.8 999
  248.1434 358010.6 62
  249.1513 97249.3 17
  262.1597 58881.9 10
//