ACCESSION: MSBNK-HBM4EU-HB000623
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 8.175 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$SPLASH: splash10-0gi0-0590000000-ba6e60ab12206859fe6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.47
84.0807 C5H10N+ 1 84.0808 -0.67
91.0542 C7H7+ 1 91.0542 -0.18
103.0545 C8H7+ 1 103.0542 2.5
115.0542 C9H7+ 1 115.0542 -0.15
117.0699 C9H9+ 1 117.0699 -0.1
123.0263 C7H7S+ 1 123.0263 -0.04
128.0621 C10H8+ 1 128.0621 0.1
129.0699 C10H9+ 1 129.0699 -0.02
135.0263 C8H7S+ 1 135.0263 -0.26
141.0698 C11H9+ 1 141.0699 -0.4
142.0777 C11H10+ 1 142.0777 -0.08
147.0263 C9H7S+ 1 147.0263 -0.32
165.0698 C13H9+ 1 165.0699 -0.25
173.0417 C11H9S+ 1 173.0419 -1.31
178.0777 C14H10+ 1 178.0777 -0.02
179.0855 C14H11+ 1 179.0855 -0.01
189.0707 C15H9+ 1 189.0699 4.25
190.0775 C15H10+ 1 190.0777 -0.98
191.0855 C15H11+ 1 191.0855 -0.07
192.0933 C15H12+ 1 192.0934 -0.46
197.0414 C13H9S+ 1 197.0419 -2.62
202.0776 C16H10+ 1 202.0777 -0.28
203.0855 C16H11+ 1 203.0855 -0.19
204.0931 C16H12+ 1 204.0934 -1.22
205.101 C16H13+ 1 205.1012 -0.9
208.0342 C14H8S+ 1 208.0341 0.41
209.042 C14H9S+ 1 209.0419 0.06
210.0497 C14H10S+ 1 210.0498 -0.5
215.0855 C17H11+ 1 215.0855 0.01
216.093 C17H12+ 1 216.0934 -1.8
217.1012 C17H13+ 1 217.1012 0.12
218.1089 C17H14+ 1 218.109 -0.43
221.0419 C15H9S+ 1 221.0419 -0.25
222.0497 C15H10S+ 1 222.0498 -0.37
223.0575 C15H11S+ 1 223.0576 -0.49
225.0731 C15H13S+ 1 225.0732 -0.67
234.0498 C16H10S+ 1 234.0498 -0.01
235.0575 C16H11S+ 1 235.0576 -0.39
236.0653 C16H12S+ 1 236.0654 -0.37
249.0722 C17H13S+ 1 249.0732 -4.36
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
70.065 64766.7 18
84.0807 94481.8 26
91.0542 1125254.5 314
103.0545 62311 17
115.0542 811599.2 226
117.0699 1788052.4 499
123.0263 670529 187
128.0621 96248.7 26
129.0699 336658.8 94
135.0263 146067.4 40
141.0698 294189.9 82
142.0777 163562.8 45
147.0263 704634.1 196
165.0698 999463.6 279
173.0417 166323.2 46
178.0777 1839658.8 514
179.0855 559116.6 156
189.0707 49414.1 13
190.0775 127183.2 35
191.0855 784504.9 219
192.0933 700738.1 195
197.0414 45773 12
202.0776 1092652.8 305
203.0855 3573938.5 999
204.0931 153519.1 42
205.101 29716.8 8
208.0342 166669.4 46
209.042 308552.8 86
210.0497 1124895.5 314
215.0855 200288.2 55
216.093 107580.8 30
217.1012 2702799.2 755
218.1089 1390844.1 388
221.0419 2437600.2 681
222.0497 1065913.2 297
223.0575 1705485.9 476
225.0731 121866.3 34
234.0498 193157.1 53
235.0575 744400.6 208
236.0653 263680.8 73
249.0722 41855.9 11
//
