ACCESSION: MSBNK-HBM4EU-HB000617
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 40%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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$SPLASH: splash10-004i-0190000000-d1f5efa5dc1729120477
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.3
115.0543 C9H7+ 1 115.0542 0.54
117.0699 C9H9+ 1 117.0699 0.02
123.0261 C7H7S+ 1 123.0263 -1.7
135.0264 C8H7S+ 1 135.0263 1
141.0698 C11H9+ 1 141.0699 -0.31
142.0774 C11H10+ 1 142.0777 -2.14
147.0262 C9H7S+ 1 147.0263 -0.37
173.042 C11H9S+ 1 173.0419 0.07
178.0785 C14H10+ 1 178.0777 4.71
186.1271 C13H16N+ 1 186.1277 -3.39
191.0855 C15H11+ 1 191.0855 -0.02
192.0931 C15H12+ 1 192.0934 -1.44
205.1008 C16H13+ 1 205.1012 -1.85
209.0419 C14H9S+ 1 209.0419 -0.1
211.0575 C14H11S+ 1 211.0576 -0.44
217.1012 C17H13+ 1 217.1012 0.18
218.109 C17H14+ 1 218.109 0.12
221.042 C15H9S+ 1 221.0419 0.35
222.05 C15H10S+ 1 222.0498 1.18
223.0577 C15H11S+ 1 223.0576 0.43
225.0731 C15H13S+ 1 225.0732 -0.56
236.0653 C16H12S+ 1 236.0654 -0.37
249.0732 C17H13S+ 1 249.0732 -0.13
251.0889 C17H15S+ 1 251.0889 -0.04
253.1044 C17H17S+ 1 253.1045 -0.68
265.1044 C18H17S+ 1 265.1045 -0.58
296.1467 C19H22NS+ 1 296.1467 -0.06
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
91.0543 261721.6 13
115.0543 22754.9 1
117.0699 190024 9
123.0261 107375.6 5
135.0264 28648.8 1
141.0698 90092.9 4
142.0774 58393.2 3
147.0262 3002163 156
173.042 200936.7 10
178.0785 35181.4 1
186.1271 27149.9 1
191.0855 409417.6 21
192.0931 34868.6 1
205.1008 26466.8 1
209.0419 855446.2 44
211.0575 57327.6 2
217.1012 460392.6 24
218.109 1460679.1 76
221.042 51443.6 2
222.05 476540.9 24
223.0577 3846634.2 200
225.0731 19155004 999
236.0653 383487.3 20
249.0732 32537.4 1
251.0889 8215585.5 428
253.1044 986739.1 51
265.1044 139005.8 7
296.1467 670520.7 34
//
