ACCESSION: MSBNK-HBM4EU-HB000621
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-01b9-0490000000-40fc791a9023835f2edd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0648 C4H8N+ 1 70.0651 -4.41
72.0806 C4H10N+ 1 72.0808 -2.82
84.0807 C5H10N+ 1 84.0808 -0.76
91.0542 C7H7+ 1 91.0542 -0.26
103.0542 C8H7+ 1 103.0542 -0.69
115.0542 C9H7+ 1 115.0542 0.05
117.0699 C9H9+ 1 117.0699 0.03
123.0263 C7H7S+ 1 123.0263 -0.04
128.062 C10H8+ 1 128.0621 -0.5
129.0698 C10H9+ 1 129.0699 -0.37
135.0263 C8H7S+ 1 135.0263 0.3
141.0699 C11H9+ 1 141.0699 -0.08
142.0777 C11H10+ 1 142.0777 -0.19
147.0262 C9H7S+ 1 147.0263 -0.42
165.0699 C13H9+ 1 165.0699 -0.06
173.042 C11H9S+ 1 173.0419 0.19
178.0777 C14H10+ 1 178.0777 -0.02
179.0855 C14H11+ 1 179.0855 -0.01
190.0784 C15H10+ 1 190.0777 3.52
191.0855 C15H11+ 1 191.0855 -0.23
192.0933 C15H12+ 1 192.0934 -0.22
197.0421 C13H9S+ 1 197.0419 0.71
202.0777 C16H10+ 1 202.0777 0.02
203.0855 C16H11+ 1 203.0855 -0.11
204.0931 C16H12+ 1 204.0934 -1.29
205.1007 C16H13+ 1 205.1012 -2.46
208.0334 C14H8S+ 1 208.0341 -3.25
209.0419 C14H9S+ 1 209.0419 -0.08
210.0497 C14H10S+ 1 210.0498 -0.14
211.0566 C14H11S+ 1 211.0576 -4.53
215.0855 C17H11+ 1 215.0855 -0.2
216.0936 C17H12+ 1 216.0934 0.95
217.1012 C17H13+ 1 217.1012 0.12
218.109 C17H14+ 1 218.109 -0.22
221.0419 C15H9S+ 1 221.0419 -0.11
222.0497 C15H10S+ 1 222.0498 -0.23
223.0575 C15H11S+ 1 223.0576 -0.22
225.0732 C15H13S+ 1 225.0732 -0.4
234.0495 C16H10S+ 1 234.0498 -1.06
235.0575 C16H11S+ 1 235.0576 -0.32
236.0654 C16H12S+ 1 236.0654 -0.18
249.0739 C17H13S+ 1 249.0732 2.75
251.0892 C17H15S+ 1 251.0889 1.05
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
70.0648 29739 9
72.0806 29641.9 9
84.0807 98412.8 31
91.0542 1051365.8 334
103.0542 30011.7 9
115.0542 451324.7 143
117.0699 2201274.2 700
123.0263 928949 295
128.062 26614 8
129.0698 333098.1 106
135.0263 182204.2 58
141.0699 279472.8 88
142.0777 175392.7 55
147.0262 738526.3 235
165.0699 646899.9 205
173.042 241612.9 76
178.0777 1076870.2 342
179.0855 443866.8 141
190.0784 41370.3 13
191.0855 625351.6 199
192.0933 870101.2 277
197.0421 42873.6 13
202.0777 611996.7 194
203.0855 2824895.5 899
204.0931 178953.8 56
205.1007 54677.6 17
208.0334 76702 24
209.0419 585741.3 186
210.0497 969600.1 308
211.0566 48516.6 15
215.0855 114530.7 36
216.0936 116366.5 37
217.1012 2090960.5 665
218.109 2873573.8 914
221.0419 1822852.5 580
222.0497 1208738.8 384
223.0575 3137837 999
225.0732 434986.2 138
234.0495 145869.2 46
235.0575 491154.1 156
236.0654 518138.3 164
249.0739 62442.1 19
251.0892 43124.7 13
//
