ACCESSION: MSBNK-Eawag-EA282506
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-0390000000-662ad858bf95fe01a3a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.2
70.0651 C4H8N+ 1 70.0651 -0.94
91.0541 C7H7+ 1 91.0542 -1.28
98.0966 C6H12N+ 1 98.0964 1.98
103.0546 C8H7+ 1 103.0542 3.53
105.0698 C8H9+ 1 105.0699 -0.54
115.0545 C9H7+ 1 115.0542 1.94
117.0697 C9H9+ 1 117.0699 -1.34
118.0651 C8H8N+ 1 118.0651 -0.47
128.0622 C10H8+ 1 128.0621 0.92
129.0699 C10H9+ 1 129.0699 -0.13
143.0849 C11H11+ 1 143.0855 -4.52
144.0811 C10H10N+ 1 144.0808 2.04
157.0887 C11H11N+ 1 157.0886 0.7
158.0964 C11H12N+ 1 158.0964 -0.04
165.0703 C13H9+ 1 165.0699 2.69
170.0962 C12H12N+ 1 170.0964 -1.5
171.1042 C12H13N+ 1 171.1043 -0.3
172.1121 C12H14N+ 1 172.1121 -0.09
178.0778 C14H10+ 1 178.0777 0.44
186.1277 C13H16N+ 1 186.1277 0.08
191.0856 C15H11+ 1 191.0855 0.64
200.1433 C14H18N+ 1 200.1434 -0.23
201.1513 C14H19N+ 1 201.1512 0.34
203.0861 C16H11+ 1 203.0855 2.92
206.0967 C15H12N+ 1 206.0964 1.18
207.1043 C15H13N+ 1 207.1043 0.24
208.1112 C15H14N+ 1 208.1121 -4.06
219.1041 C16H13N+ 1 219.1043 -0.69
220.1121 C16H14N+ 1 220.1121 0.06
221.1199 C16H15N+ 1 221.1199 0.18
232.111 C17H14N+ 1 232.1121 -4.64
233.1198 C17H15N+ 1 233.1199 -0.26
234.1278 C17H16N+ 1 234.1277 0.15
235.1353 C17H17N+ 1 235.1356 -0.98
248.1433 C18H18N+ 1 248.1434 -0.27
249.1511 C18H19N+ 1 249.1512 -0.37
262.1591 C19H20N+ 1 262.159 0.13
PK$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
//
