ACCESSION: MSBNK-HBM4EU-HB000612
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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 8.351 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$SPLASH: splash10-004j-0090000000-45ee097f02308c040f7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.43
117.0699 C9H9+ 1 117.0699 0.36
123.0263 C7H7S+ 1 123.0263 0.33
141.0699 C11H9+ 1 141.0699 0.35
142.0778 C11H10+ 1 142.0777 0.77
147.0263 C9H7S+ 1 147.0263 0.32
173.0421 C11H9S+ 1 173.0419 0.61
179.0858 C14H11+ 1 179.0855 1.8
186.1276 C13H16N+ 1 186.1277 -0.53
191.0857 C15H11+ 1 191.0855 0.8
192.0934 C15H12+ 1 192.0934 0.1
205.1013 C16H13+ 1 205.1012 0.54
209.0421 C14H9S+ 1 209.0419 0.66
210.0501 C14H10S+ 1 210.0498 1.47
211.0578 C14H11S+ 1 211.0576 0.97
217.1014 C17H13+ 1 217.1012 0.94
218.1092 C17H14+ 1 218.109 1.02
221.0422 C15H9S+ 1 221.0419 1.05
222.0501 C15H10S+ 1 222.0498 1.26
223.0579 C15H11S+ 1 223.0576 1.14
225.0733 C15H13S+ 1 225.0732 0.07
236.0654 C16H12S+ 1 236.0654 -0.02
249.0734 C17H13S+ 1 249.0732 0.54
251.089 C17H15S+ 1 251.0889 0.45
253.1045 C17H17S+ 1 253.1045 -0.13
265.1046 C18H17S+ 1 265.1045 0.14
296.1469 C19H22NS+ 1 296.1467 0.44
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
91.0543 14585.8 13
117.0699 13953.5 12
123.0263 7774 6
141.0699 4288.4 3
142.0778 4100.8 3
147.0263 181068.5 162
173.0421 10996.1 9
179.0858 1353.8 1
186.1276 1357.1 1
191.0857 28862.1 25
192.0934 2597.3 2
205.1013 1923.1 1
209.0421 53199 47
210.0501 1271.3 1
211.0578 3408.5 3
217.1014 31356.4 28
218.1092 93977.5 84
221.0422 2250.5 2
222.0501 28905.9 25
223.0579 230799.4 207
225.0733 1111166 999
236.0654 20568.9 18
249.0734 2494.4 2
251.089 498713.7 448
253.1045 58704.1 52
265.1046 9144 8
296.1469 847652.7 762
//
