ACCESSION: MSBNK-HBM4EU-HB000646
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 135%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 135% (nominal)
AC$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$SPLASH: splash10-0v4i-1690000000-9fb126abeebb26ad4a0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.64
65.0385 C5H5+ 1 65.0386 -1.86
68.9792 C3HS+ 1 68.9793 -2.4
77.0386 C6H5+ 1 77.0386 -0.17
79.0542 C6H7+ 1 79.0542 -0.55
91.0543 C7H7+ 1 91.0542 0.57
103.0542 C8H7+ 1 103.0542 -0.54
105.0448 C6H5N2+ 1 105.0447 0.47
115.0543 C9H7+ 1 115.0542 0.37
116.0623 C9H8+ 1 116.0621 2.55
117.0699 C9H9+ 1 117.0699 0.26
121.0107 C7H5S+ 1 121.0106 0.18
128.0622 C10H8+ 1 128.0621 0.87
134.0182 C8H6S+ 1 134.0185 -1.8
139.0544 C11H7+ 1 139.0542 1.4
141.07 C11H9+ 1 141.0699 0.7
147.0264 C9H7S+ 1 147.0263 0.38
151.0547 C12H7+ 1 151.0542 2.82
152.0621 C12H8+ 1 152.0621 0.01
155.0603 C10H7N2+ 1 155.0604 -0.32
163.0541 C13H7+ 1 163.0542 -1.04
164.062 C13H8+ 1 164.0621 -0.57
165.07 C13H9+ 1 165.0699 0.46
171.0259 C11H7S+ 1 171.0263 -2.4
176.0621 C14H8+ 1 176.0621 0.46
177.0701 C14H9+ 1 177.0699 1.15
178.0778 C14H10+ 1 178.0777 0.55
189.07 C15H9+ 1 189.0699 0.56
190.0778 C15H10+ 1 190.0777 0.64
191.0856 C15H11+ 1 191.0855 0.24
195.0263 C13H7S+ 1 195.0263 0.19
200.0623 C16H8+ 1 200.0621 1.08
201.07 C16H9+ 1 201.0699 0.48
202.0778 C16H10+ 1 202.0777 0.34
203.0856 C16H11+ 1 203.0855 0.43
208.0341 C14H8S+ 1 208.0341 0.04
209.0423 C14H9S+ 1 209.0419 1.51
210.0506 C14H10S+ 1 210.0498 3.84
213.0698 C17H9+ 1 213.0699 -0.26
215.0855 C17H11+ 1 215.0855 0.06
216.0936 C17H12+ 1 216.0934 1.07
217.1011 C17H13+ 1 217.1012 -0.4
220.034 C15H8S+ 1 220.0341 -0.7
221.042 C15H9S+ 1 221.0419 0.15
232.0334 C16H8S+ 1 232.0341 -2.9
233.0421 C16H9S+ 1 233.0419 0.8
234.0498 C16H10S+ 1 234.0498 0.1
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
58.0649 317681.5 60
65.0385 127254.4 24
68.9792 31951.2 6
77.0386 86466.2 16
79.0542 68223.1 12
91.0543 1447351.8 275
103.0542 82611.5 15
105.0448 148068.2 28
115.0543 1306006.2 248
116.0623 50723.8 9
117.0699 71927.4 13
121.0107 59737.5 11
128.0622 380391.5 72
134.0182 50077.3 9
139.0544 49534.8 9
141.07 222316.3 42
147.0264 163763.7 31
151.0547 42372 8
152.0621 274288.4 52
155.0603 87434.2 16
163.0541 29908.9 5
164.062 89919.9 17
165.07 1178289.2 224
171.0259 47917.5 9
176.0621 282770.9 53
177.0701 260991.5 49
178.0778 1937137.1 368
189.07 718115.1 136
190.0778 201994.9 38
191.0856 408370.6 77
195.0263 31990.9 6
200.0623 112999.6 21
201.07 232978.7 44
202.0778 5246274.5 999
203.0856 365656 69
208.0341 287464.8 54
209.0423 64428.5 12
210.0506 49710.5 9
213.0698 58908.4 11
215.0855 1659392.8 315
216.0936 205446.7 39
217.1011 133675.2 25
220.034 121374.3 23
221.042 2812459.5 535
232.0334 33988.8 6
233.0421 76679.1 14
234.0498 622626.7 118
//