ACCESSION: MSBNK-HBM4EU-HB000653
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 170%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 170% (nominal)
AC$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 8.166 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$SPLASH: splash10-0udi-1890000000-bbdd7e62fcf0e54777db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.95
65.0384 C5H5+ 1 65.0386 -3.48
77.0385 C6H5+ 1 77.0386 -0.56
89.0386 C7H5+ 1 89.0386 -0.1
91.0542 C7H7+ 1 91.0542 -0.51
103.0542 C8H7+ 1 103.0542 -0.15
105.0448 C6H5N2+ 1 105.0447 0.58
115.0542 C9H7+ 1 115.0542 -0.2
127.0537 C10H7+ 1 127.0542 -4.03
128.062 C10H8+ 1 128.0621 -0.41
139.0543 C11H7+ 1 139.0542 0.5
150.0464 C12H6+ 1 150.0464 0.19
151.0544 C12H7+ 1 151.0542 1.31
152.062 C12H8+ 1 152.0621 -0.41
155.0603 C10H7N2+ 1 155.0604 -0.25
163.0542 C13H7+ 1 163.0542 -0.42
164.062 C13H8+ 1 164.0621 -0.59
165.0699 C13H9+ 1 165.0699 -0.12
169.0643 C12H9O+ 2 169.0648 -3.1
175.0541 C14H7+ 1 175.0542 -0.73
176.062 C14H8+ 1 176.0621 -0.28
177.0699 C14H9+ 1 177.0699 -0.01
178.0776 C14H10+ 1 178.0777 -0.76
179.0604 C12H7N2+ 1 179.0604 0.39
187.0548 C15H7+ 1 187.0542 3.01
188.0627 C15H8+ 1 188.0621 3.4
189.0699 C15H9+ 1 189.0699 0.08
200.0621 C16H8+ 1 200.0621 0.06
201.0699 C16H9+ 1 201.0699 0.22
202.0776 C16H10+ 1 202.0777 -0.37
208.0341 C14H8S+ 1 208.0341 0.01
213.0699 C17H9+ 1 213.0699 0.14
214.0768 C17H10+ 1 214.0777 -4.41
215.0854 C17H11+ 1 215.0855 -0.62
219.0261 C15H7S+ 1 219.0263 -1.05
219.0805 C16H11O+ 1 219.0804 0.18
220.0339 C15H8S+ 1 220.0341 -1.03
221.0418 C15H9S+ 1 221.0419 -0.46
229.0757 C16H9N2+ 1 229.076 -1.53
232.0342 C16H8S+ 1 232.0341 0.34
233.041 C16H9S+ 1 233.0419 -4.03
234.0499 C16H10S+ 1 234.0498 0.69
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
58.0649 74334.4 49
65.0384 210024.3 140
77.0385 71218.5 47
89.0386 89677.7 59
91.0542 438083.9 292
103.0542 41943.6 28
105.0448 99115.3 66
115.0542 576762.7 385
127.0537 31516.5 21
128.062 145059.5 96
139.0543 133529.7 89
150.0464 51603.4 34
151.0544 159763.7 106
152.062 463600.7 309
155.0603 48929 32
163.0542 194677.2 130
164.062 141743.3 94
165.0699 431683.1 288
169.0643 67262 44
175.0541 34388.1 22
176.062 748275.8 499
177.0699 195441.4 130
178.0776 303708.7 202
179.0604 87232.3 58
187.0548 41610.7 27
188.0627 61585.3 41
189.0699 751349.8 501
200.0621 533454.3 356
201.0699 538237.4 359
202.0776 1495845.9 999
208.0341 101823.9 68
213.0699 206431.4 137
214.0768 47633.9 31
215.0854 740379.9 494
219.0261 121259.8 80
219.0805 67169.1 44
220.0339 147709.8 98
221.0418 555239.1 370
229.0757 47172.1 31
232.0342 64026.8 42
233.041 56181.2 37
234.0499 124483 83
//
