ACCESSION: MSBNK-UFZ-WANA0558213166PH
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 70%; 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 70 % (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-0290000000-5b44deb0b7bfc45d4089
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.85
70.0651 C4H8N+ 1 70.0651 -0.54
91.0543 C7H7+ 1 91.0542 0.77
98.0966 C6H12N+ 1 98.0964 1.93
105.07 C8H9+ 1 105.0699 1.01
117.0699 C9H9+ 1 117.0699 -0.07
118.0652 C8H8N+ 1 118.0651 0.6
124.1121 C8H14N+ 1 124.1121 -0.18
129.0699 C10H9+ 1 129.0699 0.03
143.0856 C11H11+ 1 143.0855 0.21
144.0809 C10H10N+ 1 144.0808 0.75
146.0967 C10H12N+ 1 146.0964 1.78
157.0892 C11H11N+ 1 157.0886 3.71
158.0966 C11H12N+ 1 158.0964 0.79
167.0855 C13H11+ 1 167.0855 -0.35
170.0966 C12H12N+ 1 170.0964 0.76
171.1044 C12H13N+ 1 171.1043 1.12
172.1122 C12H14N+ 1 172.1121 0.85
185.1206 C13H15N+ 1 185.1199 3.87
186.1279 C13H16N+ 1 186.1277 0.98
192.0938 C15H12+ 1 192.0934 2.39
193.1012 C15H13+ 1 193.1012 0.17
200.1435 C14H18N+ 1 200.1434 0.75
201.1513 C14H19N+ 1 201.1512 0.68
206.0965 C15H12N+ 1 206.0964 0.48
207.1044 C15H13N+ 1 207.1043 0.78
208.112 C15H14N+ 1 208.1121 -0.46
219.1046 C16H13N+ 1 219.1043 1.65
220.1122 C16H14N+ 1 220.1121 0.47
221.1198 C16H15N+ 1 221.1199 -0.35
233.1209 C17H15N+ 1 233.1199 4.19
234.1279 C17H16N+ 1 234.1277 0.72
235.1356 C17H17N+ 1 235.1356 0.01
236.1433 C17H18N+ 1 236.1434 -0.31
237.1508 C17H19N+ 1 237.1512 -1.52
248.1436 C18H18N+ 1 248.1434 0.8
249.1513 C18H19N+ 1 249.1512 0.55
250.1596 C18H20N+ 1 250.159 2.26
262.159 C19H20N+ 1 262.159 -0.25
278.1905 C20H24N+ 1 278.1903 0.7
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
58.0649 73329.1 6
70.0651 93303.1 8
91.0543 171739.8 14
98.0966 69905 6
105.07 119827.4 10
117.0699 33603.3 2
118.0652 78535.3 6
124.1121 28815.7 2
129.0699 113051.1 9
143.0856 30232.8 2
144.0809 28653.5 2
146.0967 17839.2 1
157.0892 46635.8 4
158.0966 166959.4 14
167.0855 29097.5 2
170.0966 45003.1 3
171.1044 248823.2 21
172.1122 390236.7 33
185.1206 35310.8 3
186.1279 3291497.8 285
192.0938 30021.7 2
193.1012 23157 2
200.1435 637973.6 55
201.1513 777480.1 67
206.0965 55741.2 4
207.1044 410865.7 35
208.112 75521.7 6
219.1046 201524.8 17
220.1122 92348.8 8
221.1198 40498.7 3
233.1209 71262.1 6
234.1279 11509761 999
235.1356 50692.9 4
236.1433 50555.9 4
237.1508 20907.2 1
248.1436 656291.6 56
249.1513 2460340.5 213
250.1596 30863.8 2
262.159 67487.4 5
278.1905 1610544.1 139
//
