ACCESSION: MSBNK-UFZ-WANA055825AF82PH
RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-001r-0790000000-d7cffdb999ecbcf52fa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -2.8
  70.065 C4H8N+ 1 70.0651 -1.19
  91.0543 C7H7+ 1 91.0542 0.94
  98.0965 C6H12N+ 1 98.0964 0.99
  103.0543 C8H7+ 1 103.0542 0.81
  105.07 C8H9+ 1 105.0699 0.94
  115.0543 C9H7+ 1 115.0542 0.99
  117.07 C9H9+ 1 117.0699 0.98
  118.0652 C8H8N+ 1 118.0651 0.73
  124.1122 C8H14N+ 1 124.1121 1.18
  128.0622 C10H8+ 1 128.0621 1.22
  129.07 C10H9+ 1 129.0699 1.22
  130.0653 C9H8N+ 1 130.0651 1.7
  131.0857 C10H11+ 1 131.0855 1.2
  132.0811 C9H10N+ 1 132.0808 2.26
  143.0862 C11H11+ 1 143.0855 4.68
  144.0809 C10H10N+ 1 144.0808 1.07
  146.0965 C10H12N+ 1 146.0964 0.53
  156.0811 C11H10N+ 1 156.0808 1.79
  157.0888 C11H11N+ 1 157.0886 1.38
  158.0966 C11H12N+ 1 158.0964 0.98
  165.0701 C13H9+ 1 165.0699 1.39
  167.0854 C13H11+ 1 167.0855 -0.62
  170.0966 C12H12N+ 1 170.0964 1.21
  171.1045 C12H13N+ 1 171.1043 1.3
  172.1123 C12H14N+ 1 172.1121 1.12
  178.0779 C14H10+ 1 178.0777 1.15
  179.0856 C14H11+ 1 179.0855 0.2
  185.1203 C13H15N+ 1 185.1199 2.3
  186.128 C13H16N+ 1 186.1277 1.48
  191.0858 C15H11+ 1 191.0855 1.2
  192.0934 C15H12+ 1 192.0934 0.4
  193.0888 C14H11N+ 1 193.0886 0.89
  193.1014 C15H13+ 1 193.1012 0.96
  200.1436 C14H18N+ 1 200.1434 1.06
  201.152 C14H19N+ 1 201.1512 4.02
  203.086 C16H11+ 1 203.0855 2.1
  204.0936 C16H12+ 1 204.0934 1.13
  205.1014 C16H13+ 1 205.1012 1.2
  206.0967 C15H12N+ 1 206.0964 1.22
  207.1046 C15H13N+ 1 207.1043 1.52
  217.1016 C17H13+ 1 217.1012 1.92
  218.0967 C16H12N+ 1 218.0964 1.16
  219.1046 C16H13N+ 1 219.1043 1.44
  232.1124 C17H14N+ 1 232.1121 1.24
  233.1203 C17H15N+ 1 233.1199 1.77
  234.128 C17H16N+ 1 234.1277 1.05
  248.1436 C18H18N+ 1 248.1434 0.86
  262.1593 C19H20N+ 1 262.159 0.91
  278.191 C20H24N+ 1 278.1903 2.56
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  58.065 30326.6 13
  70.065 28823.8 13
  91.0543 157935.5 72
  98.0965 9624.5 4
  103.0543 49625.5 22
  105.07 61149.1 28
  115.0543 90149 41
  117.07 25324.4 11
  118.0652 53021 24
  124.1122 17406 7
  128.0622 25019.4 11
  129.07 60717.1 27
  130.0653 11266.7 5
  131.0857 8681.8 3
  132.0811 17426.6 7
  143.0862 8894.2 4
  144.0809 29008.2 13
  146.0965 8411.2 3
  156.0811 42696.9 19
  157.0888 248162.4 113
  158.0966 526585.4 241
  165.0701 15219.7 6
  167.0854 15194.8 6
  170.0966 82272.6 37
  171.1045 150094.7 68
  172.1123 146747.5 67
  178.0779 39292.1 18
  179.0856 12593.5 5
  185.1203 9509.5 4
  186.128 1364530.4 625
  191.0858 26797 12
  192.0934 12741.3 5
  193.0888 23710.5 10
  193.1014 46038.7 21
  200.1436 112242.9 51
  201.152 32072.1 14
  203.086 14949.9 6
  204.0936 13809.4 6
  205.1014 20762.2 9
  206.0967 63286.5 29
  207.1046 141616.4 64
  217.1016 14771.9 6
  218.0967 82596 37
  219.1046 695751.3 319
  232.1124 34849 15
  233.1203 84313.2 38
  234.128 2178652.2 999
  248.1436 131502.3 60
  262.1593 16255.5 7
  278.191 11521.8 5
//