ACCESSION: MSBNK-HBM4EU-HB000620
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 65%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 8.117 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$SPLASH: splash10-01b9-0490000000-153fafebbf2b02efcd20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.74
73.0104 C3H5S+ 1 73.0106 -3.46
84.0807 C5H10N+ 1 84.0808 -0.32
85.0886 C5H11N+ 1 85.0886 0.04
91.0542 C7H7+ 1 91.0542 -0.2
103.0545 C8H7+ 1 103.0542 2.77
115.0542 C9H7+ 1 115.0542 -0.39
117.0698 C9H9+ 1 117.0699 -0.37
123.0263 C7H7S+ 1 123.0263 -0.34
129.0699 C10H9+ 1 129.0699 0.02
135.0263 C8H7S+ 1 135.0263 0.21
141.07 C11H9+ 1 141.0699 0.77
142.0776 C11H10+ 1 142.0777 -0.75
147.0262 C9H7S+ 1 147.0263 -0.47
165.0698 C13H9+ 1 165.0699 -0.19
173.0419 C11H9S+ 1 173.0419 -0.46
178.0777 C14H10+ 1 178.0777 0.09
179.0856 C14H11+ 1 179.0855 0.26
191.0855 C15H11+ 1 191.0855 -0.18
192.0933 C15H12+ 1 192.0934 -0.41
202.0776 C16H10+ 1 202.0777 -0.31
203.0855 C16H11+ 1 203.0855 -0.3
204.0932 C16H12+ 1 204.0934 -0.82
205.1012 C16H13+ 1 205.1012 0.31
209.0419 C14H9S+ 1 209.0419 -0.1
210.0497 C14H10S+ 1 210.0498 -0.38
211.0579 C14H11S+ 1 211.0576 1.29
217.1012 C17H13+ 1 217.1012 0.11
218.109 C17H14+ 1 218.109 -0.23
221.0418 C15H9S+ 1 221.0419 -0.55
222.0497 C15H10S+ 1 222.0498 -0.12
223.0575 C15H11S+ 1 223.0576 -0.39
225.073 C15H13S+ 1 225.0732 -0.9
234.0497 C16H10S+ 1 234.0498 -0.33
235.0574 C16H11S+ 1 235.0576 -0.64
236.0653 C16H12S+ 1 236.0654 -0.43
249.0729 C17H13S+ 1 249.0732 -1.42
251.0888 C17H15S+ 1 251.0889 -0.28
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
58.0649 722990.1 191
73.0104 36382.2 9
84.0807 140971 37
85.0886 27929.2 7
91.0542 985830.2 260
103.0545 31555.8 8
115.0542 272176.1 72
117.0698 2406247 636
123.0263 1080176.6 285
129.0699 279752.2 74
135.0263 136633.8 36
141.07 222047.4 58
142.0776 196920.9 52
147.0262 884209.5 234
165.0698 488144.1 129
173.0419 300653.9 79
178.0777 717282.2 189
179.0856 338201.6 89
191.0855 554260.5 146
192.0933 867571.4 229
202.0776 411802.3 109
203.0855 2139564.5 566
204.0932 171623.2 45
205.1012 75720.9 20
209.0419 770222.5 203
210.0497 800192.9 211
211.0579 45304.7 11
217.1012 1843580.9 488
218.109 3774036.5 999
221.0418 1359293.1 359
222.0497 1298741.6 343
223.0575 3571816.5 945
225.073 729464.2 193
234.0497 131445.8 34
235.0574 388176.2 102
236.0653 706390.2 186
249.0729 125539.6 33
251.0888 154141.4 40
//
