ACCESSION: MSBNK-HBM4EU-HB000626
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 HCD
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 8.168 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1465
MS$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$SPLASH: splash10-01b9-1590000000-4c892f913ff6ed947d60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.94
70.0649 C4H8N+ 1 70.0651 -3.34
84.0808 C5H10N+ 1 84.0808 -0.18
91.0542 C7H7+ 1 91.0542 -0.11
103.0543 C8H7+ 1 103.0542 0.56
115.0542 C9H7+ 1 115.0542 -0.1
117.0698 C9H9+ 1 117.0699 -0.52
123.0263 C7H7S+ 1 123.0263 -0.36
128.0622 C10H8+ 1 128.0621 0.81
129.0699 C10H9+ 1 129.0699 0.1
135.0263 C8H7S+ 1 135.0263 0.14
141.0699 C11H9+ 1 141.0699 0.26
142.0776 C11H10+ 1 142.0777 -1.02
147.0262 C9H7S+ 1 147.0263 -0.39
165.0698 C13H9+ 1 165.0699 -0.3
173.0419 C11H9S+ 1 173.0419 -0.42
178.0777 C14H10+ 1 178.0777 -0.09
179.0855 C14H11+ 1 179.0855 0.1
189.0698 C15H9+ 1 189.0699 -0.38
190.0775 C15H10+ 1 190.0777 -0.93
191.0855 C15H11+ 1 191.0855 -0.36
192.0933 C15H12+ 1 192.0934 -0.28
197.0418 C13H9S+ 1 197.0419 -0.63
202.0776 C16H10+ 1 202.0777 -0.35
203.0855 C16H11+ 1 203.0855 -0.19
204.0932 C16H12+ 1 204.0934 -0.78
205.1002 C16H13+ 1 205.1012 -4.72
208.0339 C14H8S+ 1 208.0341 -1.11
209.0418 C14H9S+ 1 209.0419 -0.52
210.0497 C14H10S+ 1 210.0498 -0.51
211.0583 C14H11S+ 1 211.0576 3.4
215.0855 C17H11+ 1 215.0855 0.07
216.0933 C17H12+ 1 216.0934 -0.07
217.1011 C17H13+ 1 217.1012 -0.14
218.1089 C17H14+ 1 218.109 -0.48
221.0418 C15H9S+ 1 221.0419 -0.55
222.0496 C15H10S+ 1 222.0498 -0.96
223.0574 C15H11S+ 1 223.0576 -0.68
225.0732 C15H13S+ 1 225.0732 -0.19
234.0497 C16H10S+ 1 234.0498 -0.48
235.0575 C16H11S+ 1 235.0576 -0.53
236.0653 C16H12S+ 1 236.0654 -0.39
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
58.0649 699094.2 210
70.0649 46106.4 13
84.0808 131230.9 39
91.0542 1310554.8 395
103.0543 35003.5 10
115.0542 644159.5 194
117.0698 2269203.5 684
123.0263 894326.4 269
128.0622 75620.5 22
129.0699 354057.1 106
135.0263 195877.8 59
141.0699 286715.8 86
142.0776 210944.6 63
147.0262 712185.4 214
165.0698 916762.4 276
173.0419 201804.1 60
178.0777 1519406.5 458
179.0855 572448.7 172
189.0698 42097 12
190.0775 137719 41
191.0855 780524.6 235
192.0933 875978.5 264
197.0418 52564.4 15
202.0776 852014.9 257
203.0855 3310114.8 999
204.0932 159254.9 48
205.1002 43171.5 13
208.0339 150352.1 45
209.0418 433515.5 130
210.0497 1187036.6 358
211.0583 39099 11
215.0855 155752.4 47
216.0933 141150.2 42
217.1011 2770324.2 836
218.1089 2199864 663
221.0418 2285880.5 689
222.0496 1265668.9 381
223.0574 2541483 767
225.0732 310001.9 93
234.0497 199728.5 60
235.0575 712965.5 215
236.0653 411175.2 124
//
