ACCESSION: MSBNK-HBM4EU-HB000650
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 155%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 155% (nominal)
AC$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 8.177 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1469
MS$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$SPLASH: splash10-0uxr-1690000000-43bf32ed1de50d4c3ae8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.77
65.0384 C5H5+ 1 65.0386 -3.03
77.0386 C6H5+ 1 77.0386 0.63
89.0387 C7H5+ 1 89.0386 1.19
91.0542 C7H7+ 1 91.0542 -0.18
102.0461 C8H6+ 1 102.0464 -3.01
103.0542 C8H7+ 1 103.0542 -0.24
105.0448 C6H5N2+ 1 105.0447 0.69
115.0542 C9H7+ 1 115.0542 -0.29
121.0106 C7H5S+ 1 121.0106 -0.77
128.062 C10H8+ 1 128.0621 -0.08
139.0544 C11H7+ 1 139.0542 0.96
141.07 C11H9+ 1 141.0699 1.03
147.0256 C9H7S+ 1 147.0263 -4.49
151.0544 C12H7+ 1 151.0542 1.31
152.062 C12H8+ 1 152.0621 -0.39
155.0602 C10H7N2+ 1 155.0604 -1.4
163.0542 C13H7+ 1 163.0542 -0.39
164.062 C13H8+ 1 164.0621 -0.2
165.0698 C13H9+ 1 165.0699 -0.28
169.065 C12H9O+ 1 169.0648 1.15
176.0621 C14H8+ 1 176.0621 0.02
177.0698 C14H9+ 1 177.0699 -0.49
178.0778 C14H10+ 1 178.0777 0.38
189.0698 C15H9+ 1 189.0699 -0.33
190.0779 C15H10+ 1 190.0777 1.2
191.0858 C15H11+ 1 191.0855 1.44
195.0271 C13H7S+ 1 195.0263 4.03
200.062 C16H8+ 1 200.0621 -0.37
201.0699 C16H9+ 1 201.0699 -0.05
202.0776 C16H10+ 1 202.0777 -0.34
203.0859 C16H11+ 1 203.0855 1.93
208.0342 C14H8S+ 1 208.0341 0.41
213.0698 C17H9+ 1 213.0699 -0.54
215.0854 C17H11+ 1 215.0855 -0.72
216.0943 C17H12+ 1 216.0934 4.6
219.0259 C15H7S+ 1 219.0263 -1.97
220.0341 C15H8S+ 1 220.0341 0.06
221.0418 C15H9S+ 1 221.0419 -0.54
232.034 C16H8S+ 1 232.0341 -0.53
233.0416 C16H9S+ 1 233.0419 -1.56
234.0497 C16H10S+ 1 234.0498 -0.36
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
58.0649 126405.1 45
65.0384 185461.3 66
77.0386 86183.4 30
89.0387 71922.7 25
91.0542 715670.2 255
102.0461 29492 10
103.0542 37548.3 13
105.0448 101305.1 36
115.0542 833561.5 297
121.0106 36039.9 12
128.062 214878.5 76
139.0544 94022.9 33
141.07 81311.9 28
147.0256 36749.2 13
151.0544 80631.6 28
152.062 414172.8 147
155.0602 35392.5 12
163.0542 91394.9 32
164.062 158782 56
165.0698 578823.1 206
169.065 57456.9 20
176.0621 505048.1 180
177.0698 226415.9 80
178.0778 632557.6 225
189.0698 769890 274
190.0779 83048.8 29
191.0858 60259.5 21
195.0271 26169.7 9
200.062 297271.4 106
201.0699 457632.5 163
202.0776 2801529 999
203.0859 41122.8 14
208.0342 145172.1 51
213.0698 112681.4 40
215.0854 1091140.1 389
216.0943 26050.9 9
219.0259 75930.1 27
220.0341 158818 56
221.0418 1171423.8 417
232.034 48939.4 17
233.0416 57670.1 20
234.0497 269386.3 96
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