ACCESSION: MSBNK-HBM4EU-HB000627
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 8.168 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1465
MS$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$SPLASH: splash10-004i-0190000000-fcd97a6a16c60ab19eb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 0.06
117.0699 C9H9+ 1 117.0699 0
123.0262 C7H7S+ 1 123.0263 -0.48
137.0415 C8H9S+ 1 137.0419 -3.41
141.0699 C11H9+ 1 141.0699 -0.17
142.0777 C11H10+ 1 142.0777 0.26
147.0263 C9H7S+ 1 147.0263 -0.08
173.0419 C11H9S+ 1 173.0419 -0.06
178.0769 C14H10+ 1 178.0777 -4.72
179.086 C14H11+ 1 179.0855 2.65
186.1281 C13H16N+ 1 186.1277 2.08
191.0855 C15H11+ 1 191.0855 0.04
192.0935 C15H12+ 1 192.0934 1
205.1014 C16H13+ 1 205.1012 1.16
209.0421 C14H9S+ 1 209.0419 0.5
210.049 C14H10S+ 1 210.0498 -3.71
211.0577 C14H11S+ 1 211.0576 0.43
217.1013 C17H13+ 1 217.1012 0.35
218.109 C17H14+ 1 218.109 0.21
221.0423 C15H9S+ 1 221.0419 1.45
222.0499 C15H10S+ 1 222.0498 0.49
223.0577 C15H11S+ 1 223.0576 0.49
225.0731 C15H13S+ 1 225.0732 -0.6
236.0654 C16H12S+ 1 236.0654 -0.14
249.0728 C17H13S+ 1 249.0732 -1.91
251.0888 C17H15S+ 1 251.0889 -0.29
253.1043 C17H17S+ 1 253.1045 -1.11
265.1043 C18H17S+ 1 265.1045 -0.78
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
91.0542 366262.8 14
117.0699 294761.8 11
123.0262 195866.5 7
137.0415 41978.3 1
141.0699 110440.7 4
142.0777 80961 3
147.0263 4320039 167
173.0419 251960.9 9
178.0769 35211.2 1
179.086 46849.6 1
186.1281 28569.4 1
191.0855 599188.3 23
192.0935 69021.8 2
205.1014 52274.3 2
209.0421 1291816.4 50
210.049 39666.8 1
211.0577 109535.2 4
217.1013 802081.5 31
218.109 2209452.5 85
221.0423 67710.9 2
222.0499 706233.9 27
223.0577 5479520 212
225.0731 25706498 999
236.0654 560196.9 21
249.0728 45662.8 1
251.0888 11057416 429
253.1043 1313833.9 51
265.1043 168093.2 6
//
