ACCESSION: MSBNK-HBM4EU-HB000642
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 8.178 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1467
MS$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$SPLASH: splash10-004i-0190000000-540005e62de6581a198a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.39
117.0699 C9H9+ 1 117.0699 0.23
123.0263 C7H7S+ 1 123.0263 -0.05
135.0264 C8H7S+ 1 135.0263 0.51
141.0701 C11H9+ 1 141.0699 1.77
142.0776 C11H10+ 1 142.0777 -0.39
147.0263 C9H7S+ 1 147.0263 0.23
173.042 C11H9S+ 1 173.0419 0.57
178.0775 C14H10+ 1 178.0777 -1.25
179.0856 C14H11+ 1 179.0855 0.14
191.0856 C15H11+ 1 191.0855 0.52
192.0935 C15H12+ 1 192.0934 0.61
209.0421 C14H9S+ 1 209.0419 0.77
210.0494 C14H10S+ 1 210.0498 -1.84
211.0581 C14H11S+ 1 211.0576 2.23
217.1014 C17H13+ 1 217.1012 0.95
218.1092 C17H14+ 1 218.109 0.82
221.0422 C15H9S+ 1 221.0419 1.31
222.05 C15H10S+ 1 222.0498 1.04
223.0578 C15H11S+ 1 223.0576 1.05
225.0732 C15H13S+ 1 225.0732 -0.02
236.0655 C16H12S+ 1 236.0654 0.15
249.074 C17H13S+ 1 249.0732 3.11
251.089 C17H15S+ 1 251.0889 0.49
253.1045 C17H17S+ 1 253.1045 -0.09
265.1046 C18H17S+ 1 265.1045 0.27
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
91.0543 350145.2 15
117.0699 310388.2 13
123.0263 171056.6 7
135.0264 37983.4 1
141.0701 127239.9 5
142.0776 104379.2 4
147.0263 4524958 198
173.042 271463.3 11
178.0775 30695.9 1
179.0856 33223.8 1
191.0856 643478 28
192.0935 96021.9 4
209.0421 1363658.6 59
210.0494 52683.4 2
211.0581 82226.9 3
217.1014 853308.2 37
218.1092 2464792 108
221.0422 76628.1 3
222.05 777492.8 34
223.0578 6080907.5 267
225.0732 22731610 999
236.0655 594145.1 26
249.074 74319.5 3
251.089 10604300 466
253.1045 1151016.6 50
265.1046 173530.5 7
//
