ACCESSION: EA282506
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0649 1 C3H8N+ 58.0651 -3.2
  70.0651 1 C4H8N+ 70.0651 -0.94
  91.0541 1 C7H7+ 91.0542 -1.28
  98.0966 1 C6H12N+ 98.0964 1.98
  103.0546 1 C8H7+ 103.0542 3.53
  105.0698 1 C8H9+ 105.0699 -0.54
  115.0545 1 C9H7+ 115.0542 1.94
  117.0697 1 C9H9+ 117.0699 -1.34
  118.0651 1 C8H8N+ 118.0651 -0.47
  128.0622 1 C10H8+ 128.0621 0.92
  129.0699 1 C10H9+ 129.0699 -0.13
  143.0849 1 C11H11+ 143.0855 -4.52
  144.0811 1 C10H10N+ 144.0808 2.04
  157.0887 1 C11H11N+ 157.0886 0.7
  158.0964 1 C11H12N+ 158.0964 -0.04
  165.0703 1 C13H9+ 165.0699 2.69
  170.0962 1 C12H12N+ 170.0964 -1.5
  171.1042 1 C12H13N+ 171.1043 -0.3
  172.1121 1 C12H14N+ 172.1121 -0.09
  178.0778 1 C14H10+ 178.0777 0.44
  186.1277 1 C13H16N+ 186.1277 0.08
  191.0856 1 C15H11+ 191.0855 0.64
  200.1433 1 C14H18N+ 200.1434 -0.23
  201.1513 1 C14H19N+ 201.1512 0.34
  203.0861 1 C16H11+ 203.0855 2.92
  206.0967 1 C15H12N+ 206.0964 1.18
  207.1043 1 C15H13N+ 207.1043 0.24
  208.1112 1 C15H14N+ 208.1121 -4.06
  219.1041 1 C16H13N+ 219.1043 -0.69
  220.1121 1 C16H14N+ 220.1121 0.06
  221.1199 1 C16H15N+ 221.1199 0.18
  232.111 1 C17H14N+ 232.1121 -4.64
  233.1198 1 C17H15N+ 233.1199 -0.26
  234.1278 1 C17H16N+ 234.1277 0.15
  235.1353 1 C17H17N+ 235.1356 -0.98
  248.1433 1 C18H18N+ 248.1434 -0.27
  249.1511 1 C18H19N+ 249.1512 -0.37
  262.1591 1 C19H20N+ 262.159 0.13
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  58.0649 44835.2 3
  70.0651 86137 7
  91.0541 259161.3 21
  98.0966 62353 5
  103.0546 28453.4 2
  105.0698 148534.9 12
  115.0545 62438.5 5
  117.0697 57649.6 4
  118.0651 84490.1 7
  128.0622 35502.6 3
  129.0699 154487.8 13
  143.0849 35155.5 2
  144.0811 40621.8 3
  157.0887 160059.1 13
  158.0964 517965.8 43
  165.0703 24878.1 2
  170.0962 78717.7 6
  171.1042 363317.9 30
  172.1121 515181.1 43
  178.0778 34402.6 2
  186.1277 4479567.9 378
  191.0856 35782.9 3
  200.1433 532137 44
  201.1513 548614.6 46
  203.0861 38004.9 3
  206.0967 97344 8
  207.1043 533220 45
  208.1112 58169.6 4
  219.1041 796551.1 67
  220.1121 113973.3 9
  221.1199 38829.7 3
  232.111 37813.4 3
  233.1198 182961.2 15
  234.1278 11813480.6 999
  235.1353 32822.9 2
  248.1433 710104 60
  249.1511 1071204.3 90
  262.1591 61966.8 5
