ACCESSION: MSBNK-HBM4EU-HB000618
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Dosulepin
CH$NAME: Dothiepin
CH$NAME: 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H21NS
CH$EXACT_MASS: 295.1395
CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31
CH$IUPAC: InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
CH$LINK: CAS
113-53-1
CH$LINK: PUBCHEM
CID:3155
CH$LINK: INCHIKEY
PHTUQLWOUWZIMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3043
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 8.117 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1468
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-01b9-1390000000-28f8601c0dc77fb87cb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.33
73.0107 C3H5S+ 1 73.0106 0.3
84.0808 C5H10N+ 1 84.0808 -0.23
91.0542 C7H7+ 1 91.0542 -0.79
103.0541 C8H7+ 1 103.0542 -1.6
105.0696 C8H9+ 1 105.0699 -2.88
115.0542 C9H7+ 1 115.0542 -0.39
117.0698 C9H9+ 1 117.0699 -0.76
123.0262 C7H7S+ 1 123.0263 -0.96
129.0697 C10H9+ 1 129.0699 -1.28
135.026 C8H7S+ 1 135.0263 -2.06
141.0698 C11H9+ 1 141.0699 -0.52
142.0777 C11H10+ 1 142.0777 0
147.0262 C9H7S+ 1 147.0263 -0.99
165.0698 C13H9+ 1 165.0699 -0.56
173.0418 C11H9S+ 1 173.0419 -0.98
178.0776 C14H10+ 1 178.0777 -0.51
179.0851 C14H11+ 1 179.0855 -2.13
191.0853 C15H11+ 1 191.0855 -1.05
192.0932 C15H12+ 1 192.0934 -0.57
202.0776 C16H10+ 1 202.0777 -0.46
203.0854 C16H11+ 1 203.0855 -0.68
204.0932 C16H12+ 1 204.0934 -0.67
205.1012 C16H13+ 1 205.1012 0.31
209.0419 C14H9S+ 1 209.0419 -0.25
210.0496 C14H10S+ 1 210.0498 -0.6
211.0572 C14H11S+ 1 211.0576 -2.03
217.1011 C17H13+ 1 217.1012 -0.31
218.1088 C17H14+ 1 218.109 -0.79
221.0418 C15H9S+ 1 221.0419 -0.76
222.0495 C15H10S+ 1 222.0498 -1.09
223.0574 C15H11S+ 1 223.0576 -0.86
225.073 C15H13S+ 1 225.0732 -1.24
234.05 C16H10S+ 1 234.0498 0.97
235.0573 C16H11S+ 1 235.0576 -1.29
236.0653 C16H12S+ 1 236.0654 -0.69
249.0734 C17H13S+ 1 249.0732 0.42
251.0888 C17H15S+ 1 251.0889 -0.47
296.1463 C19H22NS+ 1 296.1467 -1.4
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
58.0649 769843.8 200
73.0107 29525.6 7
84.0808 103823.9 27
91.0542 785988.4 204
103.0541 26155.2 6
105.0696 23812.5 6
115.0542 76955.7 20
117.0698 1852835.4 483
123.0262 880432 229
129.0697 146300.1 38
135.026 99531 25
141.0698 165545.4 43
142.0777 154865.7 40
147.0262 861131.9 224
165.0698 130721.5 34
173.0418 241930.7 63
178.0776 274757.8 71
179.0851 135520.5 35
191.0853 429839.7 112
192.0932 486742.2 126
202.0776 144840.2 37
203.0854 754463.6 196
204.0932 142571.6 37
205.1012 63290.3 16
209.0419 873397.6 227
210.0496 404432.1 105
211.0572 72984.1 19
217.1011 974161.3 254
218.1088 3831360.2 999
221.0418 563922.6 147
222.0495 958771 249
223.0574 3489730 909
225.073 1303624.1 339
234.05 39402.2 10
235.0573 109942.8 28
236.0653 736070.1 191
249.0734 83928.4 21
251.0888 522704.7 136
296.1463 120081.4 31
//
