ACCESSION: MSBNK-HBM4EU-HB000632
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-004i-0190000000-14c86d72401ddc5a4aef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 0.09
115.0546 C9H7+ 1 115.0542 3.46
117.0699 C9H9+ 1 117.0699 0.19
123.0264 C7H7S+ 1 123.0263 0.64
141.07 C11H9+ 1 141.0699 0.57
142.0776 C11H10+ 1 142.0777 -0.82
147.0263 C9H7S+ 1 147.0263 -0.06
173.042 C11H9S+ 1 173.0419 0.47
179.086 C14H11+ 1 179.0855 2.45
191.0856 C15H11+ 1 191.0855 0.26
192.0934 C15H12+ 1 192.0934 0.11
204.094 C16H12+ 1 204.0934 3.02
205.1011 C16H13+ 1 205.1012 -0.4
209.0421 C14H9S+ 1 209.0419 0.75
210.0499 C14H10S+ 1 210.0498 0.4
211.0581 C14H11S+ 1 211.0576 2.21
217.1013 C17H13+ 1 217.1012 0.74
218.1091 C17H14+ 1 218.109 0.6
221.0419 C15H9S+ 1 221.0419 -0.01
222.05 C15H10S+ 1 222.0498 1.03
223.0578 C15H11S+ 1 223.0576 0.9
225.0732 C15H13S+ 1 225.0732 -0.18
236.0654 C16H12S+ 1 236.0654 -0.19
249.0725 C17H13S+ 1 249.0732 -3
251.0889 C17H15S+ 1 251.0889 0.13
253.1044 C17H17S+ 1 253.1045 -0.46
265.1049 C18H17S+ 1 265.1045 1.33
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
91.0542 372881.9 14
115.0546 39726.5 1
117.0699 339590.9 13
123.0264 193364.9 7
141.07 128194.5 5
142.0776 111300.5 4
147.0263 4464375 175
173.042 297105.5 11
179.086 33804.7 1
191.0856 604841.9 23
192.0934 68081.3 2
204.094 37468.7 1
205.1011 36857.7 1
209.0421 1295503.1 50
210.0499 47426.1 1
211.0581 61615.1 2
217.1013 768224.4 30
218.1091 2282478.2 89
221.0419 80353.6 3
222.05 726332.2 28
223.0578 5823147 228
225.0732 25452760 999
236.0654 555318.9 21
249.0725 60504.8 2
251.0889 11492661 451
253.1044 1284534.1 50
265.1049 186016.5 7
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