ACCESSION: MSBNK-Eawag-EA282513
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-001r-0790000000-bdafe7d984c8bd4d28a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.61
  70.0651 C4H8N+ 1 70.0651 0.2
  91.0542 C7H7+ 1 91.0542 -0.29
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0698 C8H9+ 1 105.0699 -0.44
  115.0542 C9H7+ 1 115.0542 -0.41
  117.0698 C9H9+ 1 117.0699 -0.66
  118.0651 C8H8N+ 1 118.0651 -0.3
  124.1121 C8H14N+ 1 124.1121 0.28
  128.062 C10H8+ 1 128.0621 -0.56
  129.0698 C10H9+ 1 129.0699 -0.59
  131.0855 C10H11+ 1 131.0855 -0.43
  132.0807 C9H10N+ 1 132.0808 -0.42
  143.0728 C10H9N+ 1 143.073 -0.84
  144.0807 C10H10N+ 1 144.0808 -0.6
  156.0808 C11H10N+ 1 156.0808 -0.1
  157.0886 C11H11N+ 1 157.0886 -0.13
  158.0964 C11H12N+ 1 158.0964 -0.1
  165.0697 C13H9+ 1 165.0699 -1.19
  170.0964 C12H12N+ 1 170.0964 -0.39
  171.1042 C12H13N+ 1 171.1043 -0.36
  172.112 C12H14N+ 1 172.1121 -0.27
  178.0777 C14H10+ 1 178.0777 -0.01
  184.1119 C13H14N+ 1 184.1121 -0.79
  186.1277 C13H16N+ 1 186.1277 0.13
  191.0854 C15H11+ 1 191.0855 -0.87
  192.0935 C15H12+ 1 192.0934 0.56
  193.0887 C14H11N+ 1 193.0886 0.25
  193.1012 C15H13+ 1 193.1012 0.22
  200.1434 C14H18N+ 1 200.1434 -0.03
  201.1511 C14H19N+ 1 201.1512 -0.3
  202.0773 C16H10+ 1 202.0777 -1.89
  203.0856 C16H11+ 1 203.0855 0.26
  204.0931 C16H12+ 1 204.0934 -1.43
  205.1012 C16H13+ 1 205.1012 -0.03
  206.0964 C15H12N+ 1 206.0964 0.02
  207.1042 C15H13N+ 1 207.1043 -0.39
  217.0888 C16H11N+ 1 217.0886 0.78
  217.1013 C17H13+ 1 217.1012 0.66
  218.0964 C16H12N+ 1 218.0964 -0.21
  219.1043 C16H13N+ 1 219.1043 0.04
  220.112 C16H14N+ 1 220.1121 -0.48
  232.1122 C17H14N+ 1 232.1121 0.41
  233.1198 C17H15N+ 1 233.1199 -0.35
  234.1278 C17H16N+ 1 234.1277 0.44
  248.1433 C18H18N+ 1 248.1434 -0.23
  249.1511 C18H19N+ 1 249.1512 -0.57
  262.1588 C19H20N+ 1 262.159 -0.98
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  58.0651 27036.9 6
  70.0651 52894.3 13
  91.0542 283652.5 70
  103.0542 102393.9 25
  105.0698 72968.1 18
  115.0542 197531.2 49
  117.0698 48033.8 11
  118.0651 94431.9 23
  124.1121 26465.2 6
  128.062 69609.9 17
  129.0698 109156.6 27
  131.0855 16638.8 4
  132.0807 31682.7 7
  143.0728 65870.7 16
  144.0807 51305.3 12
  156.0808 98469.5 24
  157.0886 695272.5 173
  158.0964 1297949.7 323
  165.0697 31986.2 7
  170.0964 188289.8 46
  171.1042 278900.4 69
  172.112 255782.3 63
  178.0777 91370.4 22
  184.1119 12971.8 3
  186.1277 2507083.3 625
  191.0854 59375.3 14
  192.0935 21059.3 5
  193.0887 40262.2 10
  193.1012 64045.8 15
  200.1434 191547.6 47
  201.1511 51004.6 12
  202.0773 18878.9 4
  203.0856 32205.7 8
  204.0931 36738.1 9
  205.1012 26331.6 6
  206.0964 172285.7 43
  207.1042 262513.9 65
  217.0888 12402.3 3
  217.1013 35866 8
  218.0964 242513.2 60
  219.1043 1768378 441
  220.112 76226.8 19
  232.1122 79650.5 19
  233.1198 189833.8 47
  234.1278 4002433.2 999
  248.1433 226604.6 56
  249.1511 55258.1 13
  262.1588 34556.7 8
//