ACCESSION: MSBNK-HBM4EU-HB000634
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-004i-0190000000-b3a3a7039007ab727e0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.26
117.07 C9H9+ 1 117.0699 0.84
123.0263 C7H7S+ 1 123.0263 -0.05
135.0262 C8H7S+ 1 135.0263 -0.42
141.0701 C11H9+ 1 141.0699 1.65
142.0778 C11H10+ 1 142.0777 0.36
147.0263 C9H7S+ 1 147.0263 0.15
173.042 C11H9S+ 1 173.0419 0.03
179.0856 C14H11+ 1 179.0855 0.41
191.0856 C15H11+ 1 191.0855 0.41
192.0937 C15H12+ 1 192.0934 1.7
204.0936 C16H12+ 1 204.0934 1.3
205.101 C16H13+ 1 205.1012 -0.92
209.0421 C14H9S+ 1 209.0419 0.9
210.0495 C14H10S+ 1 210.0498 -1.49
211.0579 C14H11S+ 1 211.0576 1.28
217.1014 C17H13+ 1 217.1012 0.95
218.1092 C17H14+ 1 218.109 0.74
221.0416 C15H9S+ 1 221.0419 -1.39
222.05 C15H10S+ 1 222.0498 1.24
223.0578 C15H11S+ 1 223.0576 1.03
225.0733 C15H13S+ 1 225.0732 0.02
236.0655 C16H12S+ 1 236.0654 0.26
249.0731 C17H13S+ 1 249.0732 -0.73
251.089 C17H15S+ 1 251.0889 0.32
253.1044 C17H17S+ 1 253.1045 -0.4
265.1047 C18H17S+ 1 265.1045 0.41
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
91.0543 303226.9 13
117.07 306859.2 14
123.0263 166243.4 7
135.0262 43928.3 2
141.0701 116654.1 5
142.0778 65592.7 2
147.0263 3995641.8 182
173.042 251207.4 11
179.0856 41162.2 1
191.0856 530920.1 24
192.0937 62727.5 2
204.0936 29361.2 1
205.101 50485.3 2
209.0421 1225012.5 55
210.0495 42813.1 1
211.0579 59328.8 2
217.1014 713942.4 32
218.1092 2207081 100
221.0416 78714.9 3
222.05 727185.6 33
223.0578 5360935.5 244
225.0733 21868466 999
236.0655 531032.3 24
249.0731 45500.2 2
251.089 9916101 452
253.1044 1077588.4 49
265.1047 160321.5 7
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