ACCESSION: EA282507
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0651 1 C3H8N+ 58.0651 -0.96
  70.065 1 C4H8N+ 70.0651 -1.37
  91.0542 1 C7H7+ 91.0542 -0.18
  103.0543 1 C8H7+ 103.0542 0.52
  105.07 1 C8H9+ 105.0699 0.79
  115.0543 1 C9H7+ 115.0542 0.29
  117.0698 1 C9H9+ 117.0699 -0.31
  118.0652 1 C8H8N+ 118.0651 0.54
  124.1122 1 C8H14N+ 124.1121 0.68
  128.062 1 C10H8+ 128.0621 -0.64
  129.0699 1 C10H9+ 129.0699 -0.21
  132.0805 1 C9H10N+ 132.0808 -2.24
  143.073 1 C10H9N+ 143.073 0.69
  144.0814 1 C10H10N+ 144.0808 4.26
  156.081 1 C11H10N+ 156.0808 1.31
  157.0886 1 C11H11N+ 157.0886 0.06
  158.0964 1 C11H12N+ 158.0964 -0.29
  165.0697 1 C13H9+ 165.0699 -1.31
  170.0965 1 C12H12N+ 170.0964 0.67
  171.1043 1 C12H13N+ 171.1043 0.29
  172.1121 1 C12H14N+ 172.1121 0.26
  178.0779 1 C14H10+ 178.0777 0.94
  186.1278 1 C13H16N+ 186.1277 0.24
  191.0854 1 C15H11+ 191.0855 -0.66
  200.1434 1 C14H18N+ 200.1434 0.17
  202.0783 1 C16H10+ 202.0777 2.76
  203.0853 1 C16H11+ 203.0855 -1.31
  206.0963 1 C15H12N+ 206.0964 -0.46
  207.1043 1 C15H13N+ 207.1043 0.24
  218.0967 1 C16H12N+ 218.0964 1.07
  219.1043 1 C16H13N+ 219.1043 0.18
  220.112 1 C16H14N+ 220.1121 -0.34
  232.1124 1 C17H14N+ 232.1121 1.4
  233.1197 1 C17H15N+ 233.1199 -0.95
  234.1277 1 C17H16N+ 234.1277 -0.07
  248.1434 1 C18H18N+ 248.1434 0.22
  249.1513 1 C18H19N+ 249.1512 0.36
  262.1597 1 C19H20N+ 262.159 2.42
PK$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
