ACCESSION: MSBNK-UFZ-WANA0558237762PH
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: EDDP
CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H23N
CH$EXACT_MASS: 277.183049736
CH$SMILES: C\C=C1/N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1
CH$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: PUBCHEM
CID:5378015
CH$LINK: INCHIKEY
AJRJPORIQGYFMT-PVOVUMCXSA-N
CH$LINK: CHEMSPIDER
4526936
CH$LINK: COMPTOX
DTXSID10880951
AC$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 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.735 min
MS$FOCUSED_ION: BASE_PEAK 278.1914
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 49019252
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-001i-0490000000-578852d11ab8ffa142be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.19
70.065 C4H8N+ 1 70.0651 -1.63
91.0543 C7H7+ 1 91.0542 0.69
98.0966 C6H12N+ 1 98.0964 1.31
103.0542 C8H7+ 1 103.0542 -0.67
105.0699 C8H9+ 1 105.0699 0.65
115.0543 C9H7+ 1 115.0542 1.06
117.07 C9H9+ 1 117.0699 1.17
118.0652 C8H8N+ 1 118.0651 0.41
124.1122 C8H14N+ 1 124.1121 1.36
128.0621 C10H8+ 1 128.0621 0.51
129.07 C10H9+ 1 129.0699 0.74
130.0655 C9H8N+ 1 130.0651 2.52
131.0854 C10H11+ 1 131.0855 -0.78
132.0805 C9H10N+ 1 132.0808 -2.13
143.0853 C11H11+ 1 143.0855 -1.5
144.081 C10H10N+ 1 144.0808 1.38
156.0809 C11H10N+ 1 156.0808 0.72
157.0887 C11H11N+ 1 157.0886 0.8
158.0966 C11H12N+ 1 158.0964 1.18
165.0697 C13H9+ 1 165.0699 -0.83
167.0858 C13H11+ 1 167.0855 1.75
170.0966 C12H12N+ 1 170.0964 1.03
171.1044 C12H13N+ 1 171.1043 1.12
172.1123 C12H14N+ 1 172.1121 1.12
178.0779 C14H10+ 1 178.0777 1.15
179.0858 C14H11+ 1 179.0855 1.74
185.1205 C13H15N+ 1 185.1199 3.21
186.128 C13H16N+ 1 186.1277 1.23
191.0857 C15H11+ 1 191.0855 0.8
192.0937 C15H12+ 1 192.0934 1.75
193.0887 C14H11N+ 1 193.0886 0.58
193.1012 C15H13+ 1 193.1012 0.17
200.1436 C14H18N+ 1 200.1434 1.06
201.1514 C14H19N+ 1 201.1512 0.99
203.0852 C16H11+ 1 203.0855 -1.43
204.0941 C16H12+ 1 204.0934 3.82
205.1013 C16H13+ 1 205.1012 0.38
206.0967 C15H12N+ 1 206.0964 1.15
207.1044 C15H13N+ 1 207.1043 0.93
208.1124 C15H14N+ 1 208.1121 1.74
217.101 C17H13+ 1 217.1012 -0.68
218.0968 C16H12N+ 1 218.0964 1.58
219.1045 C16H13N+ 1 219.1043 1.16
220.1131 C16H14N+ 1 220.1121 4.84
221.1205 C16H15N+ 1 221.1199 2.69
232.1123 C17H14N+ 1 232.1121 1.18
233.1203 C17H15N+ 1 233.1199 1.64
234.128 C17H16N+ 1 234.1277 0.98
236.143 C17H18N+ 1 236.1434 -1.66
248.1436 C18H18N+ 1 248.1434 0.92
249.1515 C18H19N+ 1 249.1512 1.23
262.1593 C19H20N+ 1 262.159 0.91
278.1906 C20H24N+ 1 278.1903 1.13
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
58.0649 51577.9 8
70.065 45287.1 7
91.0543 150542.7 25
98.0966 30600 5
103.0542 36907 6
105.0699 85670.5 14
115.0543 58477.9 9
117.07 21323.8 3
118.0652 61746.3 10
124.1122 24516.3 4
128.0621 22930.5 3
129.07 80684.2 13
130.0655 6566.5 1
131.0854 11725 1
132.0805 15433.5 2
143.0853 19944.1 3
144.081 29480.1 5
156.0809 34082 5
157.0887 134788.5 22
158.0966 400966.6 68
165.0697 7471.2 1
167.0858 20376 3
170.0966 66295.6 11
171.1044 207736 35
172.1123 293127.8 49
178.0779 29542.1 5
179.0858 9823.9 1
185.1205 15755.7 2
186.128 2529306.2 429
191.0857 25042.7 4
192.0937 15808 2
193.0887 26015.2 4
193.1012 44016.3 7
200.1436 260189.6 44
201.1514 206724.3 35
203.0852 11291.3 1
204.0941 10463.8 1
205.1013 25336.5 4
206.0967 68240.2 11
207.1044 275114 46
208.1124 28182.3 4
217.101 11351.2 1
218.0968 38841.5 6
219.1045 536017.6 91
220.1131 53201.4 9
221.1205 25699.2 4
232.1123 23343.9 3
233.1203 74555 12
234.128 5877545 999
236.143 10595.1 1
248.1436 353328.4 60
249.1515 378567.5 64
262.1593 54629.2 9
278.1906 151315 25
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