ACCESSION: MSBNK-HBM4EU-HB000624
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 8.175 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$SPLASH: splash10-004i-0190000000-d072fd22743bbcb757dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 1.08
115.0544 C9H7+ 1 115.0542 1.31
117.0699 C9H9+ 1 117.0699 0.48
123.0264 C7H7S+ 1 123.0263 0.76
141.0699 C11H9+ 1 141.0699 0.14
142.0779 C11H10+ 1 142.0777 1.21
147.0264 C9H7S+ 1 147.0263 0.82
173.0421 C11H9S+ 1 173.0419 1.16
178.0776 C14H10+ 1 178.0777 -0.54
186.128 C13H16N+ 1 186.1277 1.58
191.0857 C15H11+ 1 191.0855 0.88
192.0929 C15H12+ 1 192.0934 -2.52
205.1012 C16H13+ 1 205.1012 -0.08
209.0422 C14H9S+ 1 209.0419 1.16
210.0502 C14H10S+ 1 210.0498 2.11
211.0577 C14H11S+ 1 211.0576 0.39
217.1015 C17H13+ 1 217.1012 1.38
218.1093 C17H14+ 1 218.109 1.25
221.0416 C15H9S+ 1 221.0419 -1.56
222.0501 C15H10S+ 1 222.0498 1.69
223.0579 C15H11S+ 1 223.0576 1.56
225.0734 C15H13S+ 1 225.0732 0.49
236.0657 C16H12S+ 1 236.0654 1.05
249.0741 C17H13S+ 1 249.0732 3.36
251.0892 C17H15S+ 1 251.0889 1.05
253.1046 C17H17S+ 1 253.1045 0.23
265.1047 C18H17S+ 1 265.1045 0.65
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
91.0543 287697.6 11
115.0544 28491.8 1
117.0699 270925.5 11
123.0264 141127.6 5
141.0699 133836.9 5
142.0779 76874.9 3
147.0264 4150208 169
173.0421 282163.6 11
178.0776 27297.5 1
186.128 35705.8 1
191.0857 644127.9 26
192.0929 64367.6 2
205.1012 34233.6 1
209.0422 1259447.6 51
210.0502 26967.8 1
211.0577 89225.4 3
217.1015 690367.9 28
218.1093 2262842.2 92
221.0416 64923.1 2
222.0501 705458.8 28
223.0579 5326610.5 217
225.0734 24412638 999
236.0657 452894.9 18
249.0741 46888.9 1
251.0892 11094957 454
253.1046 1309786.9 53
265.1047 162920.8 6
//
