ACCESSION: MSBNK-HBM4EU-HB000619
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-004i-0190000000-c4c3c606d43a3c7b0cdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.38
115.0548 C9H7+ 1 115.0542 4.72
117.0698 C9H9+ 1 117.0699 -0.5
123.0263 C7H7S+ 1 123.0263 0.04
135.0259 C8H7S+ 1 135.0263 -2.96
137.0417 C8H9S+ 1 137.0419 -1.6
141.0698 C11H9+ 1 141.0699 -0.42
142.0776 C11H10+ 1 142.0777 -0.96
147.0262 C9H7S+ 1 147.0263 -0.37
173.0419 C11H9S+ 1 173.0419 -0.1
178.0773 C14H10+ 1 178.0777 -2.48
179.0851 C14H11+ 1 179.0855 -2.21
191.0855 C15H11+ 1 191.0855 -0.26
192.0932 C15H12+ 1 192.0934 -0.88
205.1013 C16H13+ 1 205.1012 0.54
209.042 C14H9S+ 1 209.0419 0.19
210.0498 C14H10S+ 1 210.0498 -0.02
211.0571 C14H11S+ 1 211.0576 -2.54
217.1012 C17H13+ 1 217.1012 0.32
218.109 C17H14+ 1 218.109 0.19
221.0413 C15H9S+ 1 221.0419 -2.97
222.05 C15H10S+ 1 222.0498 0.91
223.0577 C15H11S+ 1 223.0576 0.5
225.0731 C15H13S+ 1 225.0732 -0.56
236.0653 C16H12S+ 1 236.0654 -0.69
249.0737 C17H13S+ 1 249.0732 1.95
251.0889 C17H15S+ 1 251.0889 0.02
253.1044 C17H17S+ 1 253.1045 -0.74
265.1048 C18H17S+ 1 265.1045 0.92
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
91.0543 303465.7 12
115.0548 33581.7 1
117.0698 309559.9 12
123.0263 172307.6 6
135.0259 34441.4 1
137.0417 34428.2 1
141.0698 141584.4 5
142.0776 78423.8 3
147.0262 4101991 162
173.0419 238502.9 9
178.0773 31626.7 1
179.0851 32341.4 1
191.0855 604495.8 23
192.0932 66310 2
205.1013 31497.7 1
209.042 1175387.1 46
210.0498 57645.8 2
211.0571 64648 2
217.1012 650944.4 25
218.109 2163118.2 85
221.0413 63295 2
222.05 669038.7 26
223.0577 5222310.5 206
225.0731 25218658 999
236.0653 501613.6 19
249.0737 56580.3 2
251.0889 11087888 439
253.1044 1317723.5 52
265.1048 189000.2 7
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