ACCESSION: MSBNK-HBM4EU-HB000622
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-004i-0190000000-77bf96e86851b0c747ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.49
117.0698 C9H9+ 1 117.0699 -0.23
123.0263 C7H7S+ 1 123.0263 -0.23
141.0699 C11H9+ 1 141.0699 0.36
142.0777 C11H10+ 1 142.0777 0.03
147.0263 C9H7S+ 1 147.0263 -0.11
173.0419 C11H9S+ 1 173.0419 -0.43
178.0781 C14H10+ 1 178.0777 2.21
186.1273 C13H16N+ 1 186.1277 -2.02
191.0855 C15H11+ 1 191.0855 -0.07
192.0936 C15H12+ 1 192.0934 1.37
204.094 C16H12+ 1 204.0934 3.19
205.1016 C16H13+ 1 205.1012 2.16
209.042 C14H9S+ 1 209.0419 0.43
210.0489 C14H10S+ 1 210.0498 -4.28
211.0577 C14H11S+ 1 211.0576 0.46
217.1013 C17H13+ 1 217.1012 0.75
218.1091 C17H14+ 1 218.109 0.27
221.0421 C15H9S+ 1 221.0419 0.58
222.0498 C15H10S+ 1 222.0498 0.32
223.0577 C15H11S+ 1 223.0576 0.6
225.0732 C15H13S+ 1 225.0732 -0.4
236.0654 C16H12S+ 1 236.0654 -0.05
249.0727 C17H13S+ 1 249.0732 -2.09
251.0889 C17H15S+ 1 251.0889 0.14
253.1044 C17H17S+ 1 253.1045 -0.5
265.1045 C18H17S+ 1 265.1045 -0.27
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
91.0543 282380.8 10
117.0698 314181.1 11
123.0263 219281 8
141.0699 104846.5 3
142.0777 92400.1 3
147.0263 4309538 164
173.0419 278321.5 10
178.0781 29868.3 1
186.1273 36322 1
191.0855 567470.5 21
192.0936 73443.2 2
204.094 36030.8 1
205.1016 31419.4 1
209.042 1207273.2 46
210.0489 38835.8 1
211.0577 67222.6 2
217.1013 739236 28
218.1091 2288670 87
221.0421 44085.4 1
222.0498 634302.8 24
223.0577 5343797.5 203
225.0732 26208038 999
236.0654 482363.9 18
249.0727 56234.1 2
251.0889 11356801 432
253.1044 1333065.6 50
265.1045 170189.4 6
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