ACCESSION: MSBNK-Eawag-EA282512
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-001i-0390000000-fcbd1627e51f83bc58c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.27
  70.0651 C4H8N+ 1 70.0651 -0.22
  91.0542 C7H7+ 1 91.0542 0.04
  103.0542 C8H7+ 1 103.0542 0.23
  105.0698 C8H9+ 1 105.0699 -0.73
  115.0541 C9H7+ 1 115.0542 -1.19
  117.0696 C9H9+ 1 117.0699 -1.94
  118.065 C8H8N+ 1 118.0651 -0.98
  124.1124 C8H14N+ 1 124.1121 2.45
  128.0619 C10H8+ 1 128.0621 -0.79
  129.0698 C10H9+ 1 129.0699 -0.59
  131.0852 C10H11+ 1 131.0855 -2.19
  143.0731 C10H9N+ 1 143.073 1.39
  143.0852 C11H11+ 1 143.0855 -2.56
  144.0804 C10H10N+ 1 144.0808 -2.54
  156.0806 C11H10N+ 1 156.0808 -1
  157.0885 C11H11N+ 1 157.0886 -0.39
  158.0963 C11H12N+ 1 158.0964 -0.67
  170.0961 C12H12N+ 1 170.0964 -1.62
  171.1042 C12H13N+ 1 171.1043 -0.18
  172.112 C12H14N+ 1 172.1121 -0.5
  178.078 C14H10+ 1 178.0777 1.62
  184.1119 C13H14N+ 1 184.1121 -0.9
  186.1277 C13H16N+ 1 186.1277 -0.03
  192.0932 C15H12+ 1 192.0934 -1
  193.0885 C14H11N+ 1 193.0886 -0.31
  193.1008 C15H13+ 1 193.1012 -2.11
  200.1433 C14H18N+ 1 200.1434 -0.38
  201.1511 C14H19N+ 1 201.1512 -0.5
  204.0931 C16H12+ 1 204.0934 -1.33
  205.101 C16H13+ 1 205.1012 -1.11
  206.0967 C15H12N+ 1 206.0964 1.52
  207.1042 C15H13N+ 1 207.1043 -0.15
  208.1119 C15H14N+ 1 208.1121 -1.09
  217.1019 C17H13+ 1 217.1012 3.42
  218.0967 C16H12N+ 1 218.0964 1.3
  219.1041 C16H13N+ 1 219.1043 -0.55
  220.1121 C16H14N+ 1 220.1121 0.2
  221.1201 C16H15N+ 1 221.1199 0.86
  232.1123 C17H14N+ 1 232.1121 0.84
  233.1199 C17H15N+ 1 233.1199 0.08
  234.1278 C17H16N+ 1 234.1277 0.27
  235.1361 C17H17N+ 1 235.1356 2.38
  236.1443 C17H18N+ 1 236.1434 3.83
  248.1432 C18H18N+ 1 248.1434 -0.79
  249.1511 C18H19N+ 1 249.1512 -0.37
  262.1581 C19H20N+ 1 262.159 -3.38
  278.1914 C20H24N+ 1 278.1903 3.82
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  58.0651 30160.8 3
  70.0651 33192.9 4
  91.0542 124131.5 16
  103.0542 34848.9 4
  105.0698 96047.5 12
  115.0541 58235.2 7
  117.0696 33673.4 4
  118.065 69237.7 8
  124.1124 36330.3 4
  128.0619 20999.6 2
  129.0698 78538.8 10
  131.0852 22203.3 2
  143.0731 16978.3 2
  143.0852 20545.9 2
  144.0804 31340.4 4
  156.0806 40317.2 5
  157.0885 119163.4 15
  158.0963 368366.3 47
  170.0961 56432.4 7
  171.1042 230953.3 29
  172.112 373645.4 48
  178.078 36586.7 4
  184.1119 18309.7 2
  186.1277 2971038.2 385
  192.0932 32048.9 4
  193.0885 40311.8 5
  193.1008 48349.7 6
  200.1433 327034.4 42
  201.1511 344305.8 44
  204.0931 14614.1 1
  205.101 34460.8 4
  206.0967 47069.9 6
  207.1042 355027.3 46
  208.1119 39145.1 5
  217.1019 22199.3 2
  218.0967 40711.7 5
  219.1041 521128.3 67
  220.1121 99773.3 12
  221.1201 36789.2 4
  232.1123 30841.5 3
  233.1199 77922.1 10
  234.1278 7708314.1 999
  235.1361 15372.8 1
  236.1443 15723.6 2
  248.1432 492257.2 63
  249.1511 743797.5 96
  262.1581 50205.6 6
  278.1914 520294.9 67
//