ACCESSION: MSBNK-HBM4EU-HB000655
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180% (nominal)
AC$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$SPLASH: splash10-0uxr-1970000000-9247f09912b2f085304e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.08
77.0386 C6H5+ 1 77.0386 -0.07
89.0385 C7H5+ 1 89.0386 -0.53
91.0542 C7H7+ 1 91.0542 0
102.0463 C8H6+ 1 102.0464 -0.74
105.0449 C6H5N2+ 1 105.0447 1.67
115.0542 C9H7+ 1 115.0542 -0.2
127.0542 C10H7+ 1 127.0542 -0.37
128.0622 C10H8+ 1 128.0621 1.14
134.0188 C8H6S+ 1 134.0185 2.35
139.0541 C11H7+ 1 139.0542 -0.71
150.0465 C12H6+ 1 150.0464 0.7
151.0543 C12H7+ 1 151.0542 0.6
152.062 C12H8+ 1 152.0621 -0.11
155.0601 C10H7N2+ 1 155.0604 -1.93
163.0543 C13H7+ 1 163.0542 0.71
164.062 C13H8+ 1 164.0621 -0.22
165.07 C13H9+ 1 165.0699 0.81
169.065 C12H9O+ 1 169.0648 1.23
175.0545 C14H7+ 1 175.0542 1.45
176.0621 C14H8+ 1 176.0621 0.16
177.0698 C14H9+ 1 177.0699 -0.61
178.0776 C14H10+ 1 178.0777 -0.34
179.0604 C12H7N2+ 1 179.0604 0.22
187.0544 C15H7+ 1 187.0542 0.81
188.0621 C15H8+ 1 188.0621 0.24
189.07 C15H9+ 1 189.0699 0.41
200.0621 C16H8+ 1 200.0621 0.13
201.07 C16H9+ 1 201.0699 0.68
202.0778 C16H10+ 1 202.0777 0.46
213.0701 C17H9+ 1 213.0699 1
214.0775 C17H10+ 1 214.0777 -1.13
215.0855 C17H11+ 1 215.0855 -0.12
219.0261 C15H7S+ 1 219.0263 -0.7
219.0803 C16H11O+ 1 219.0804 -0.73
220.0337 C15H8S+ 1 220.0341 -1.79
221.0421 C15H9S+ 1 221.0419 0.64
232.0334 C16H8S+ 1 232.0341 -3.14
234.05 C16H10S+ 1 234.0498 0.89
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
65.0384 128190.3 179
77.0386 27876.3 39
89.0385 59711.6 83
91.0542 199604.5 279
102.0463 43695.9 61
105.0449 81791.5 114
115.0542 328205 460
127.0542 29678.2 41
128.0622 84918.2 119
134.0188 33237.3 46
139.0541 121507.4 170
150.0465 64723.8 90
151.0543 150863.5 211
152.062 290520.6 407
155.0601 36415.3 51
163.0543 164979.6 231
164.062 78482.9 110
165.07 204234.5 286
169.065 74210.4 104
175.0545 49375.9 69
176.0621 588617.6 824
177.0698 102558.7 143
178.0776 114003.5 159
179.0604 79768.2 111
187.0544 77264.4 108
188.0621 58103.3 81
189.07 490563.1 687
200.0621 504720.5 707
201.07 424598.4 595
202.0778 712765.4 999
213.0701 159446.2 223
214.0775 39905.9 55
215.0855 439724.6 616
219.0261 102850.6 144
219.0803 61453.5 86
220.0337 59519 83
221.0421 247770.6 347
232.0334 36194.3 50
234.05 46170.6 64
//
