ACCESSION: MSBNK-Eawag-EA282511
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-003s-0090000000-7aba3e43817c9478f817
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -2.51
91.0542 C7H7+ 1 91.0542 -0.29
105.0698 C8H9+ 1 105.0699 -0.92
118.065 C8H8N+ 1 118.0651 -0.81
129.0698 C10H9+ 1 129.0699 -0.9
143.0856 C11H11+ 1 143.0855 0.65
171.1043 C12H13N+ 1 171.1043 0
172.1119 C12H14N+ 1 172.1121 -1.31
186.1276 C13H16N+ 1 186.1277 -0.68
200.1432 C14H18N+ 1 200.1434 -0.88
201.151 C14H19N+ 1 201.1512 -0.75
207.1042 C15H13N+ 1 207.1043 -0.44
208.1122 C15H14N+ 1 208.1121 0.4
217.088 C16H11N+ 1 217.0886 -2.63
221.1198 C16H15N+ 1 221.1199 -0.37
233.1205 C17H15N+ 1 233.1199 2.44
234.1277 C17H16N+ 1 234.1277 0.06
235.1351 C17H17N+ 1 235.1356 -2
236.1431 C17H18N+ 1 236.1434 -1.34
237.1511 C17H19N+ 1 237.1512 -0.59
248.1432 C18H18N+ 1 248.1434 -0.83
249.1511 C18H19N+ 1 249.1512 -0.41
250.1591 C18H20N+ 1 250.159 0.46
262.1585 C19H20N+ 1 262.159 -2.16
263.1667 C19H21N+ 1 263.1669 -0.73
278.19 C20H24N+ 1 278.1903 -1.17
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.065 24185.5 3
91.0542 62697.6 9
105.0698 59820.7 8
118.065 24919.3 3
129.0698 58713.1 8
143.0856 19271 2
171.1043 52515.4 7
172.1119 205394.5 30
186.1276 1241552.2 181
200.1432 437990.2 63
201.151 670910.6 98
207.1042 179078.9 26
208.1122 23398.9 3
217.088 21005.5 3
221.1198 26346.9 3
233.1205 31313.3 4
234.1277 6838554.6 999
235.1351 39419 5
236.1431 63958.4 9
237.1511 22736.6 3
248.1432 403465.1 58
249.1511 3671304.2 536
250.1591 30590.1 4
262.1585 67348.8 9
263.1667 29180.4 4
278.19 4340933.4 634
//