ACCESSION: MSBNK-HBM4EU-HB000656
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 165%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 165% (nominal)
AC$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 8.160 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1469
MS$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$SPLASH: splash10-0uxr-1890000000-c31841cade0208245d3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.07
65.0384 C5H5+ 1 65.0386 -2.67
68.9791 C3HS+ 1 68.9793 -3.79
77.0386 C6H5+ 1 77.0386 -0.14
89.0386 C7H5+ 1 89.0386 0.21
91.0543 C7H7+ 1 91.0542 0.39
102.0464 C8H6+ 1 102.0464 0.39
105.0448 C6H5N2+ 1 105.0447 0.75
115.0543 C9H7+ 1 115.0542 0.34
121.011 C7H5S+ 1 121.0106 2.87
126.0464 C10H6+ 1 126.0464 0.17
128.0621 C10H8+ 1 128.0621 0.34
139.0543 C11H7+ 1 139.0542 0.77
141.0698 C11H9+ 1 141.0699 -0.52
147.0263 C9H7S+ 1 147.0263 -0.26
150.0465 C12H6+ 1 150.0464 0.88
151.0544 C12H7+ 1 151.0542 0.88
152.0621 C12H8+ 1 152.0621 0.08
155.0604 C10H7N2+ 1 155.0604 0.14
163.0544 C13H7+ 1 163.0542 1.08
164.0621 C13H8+ 1 164.0621 0.15
165.0699 C13H9+ 1 165.0699 0.24
169.0649 C12H9O+ 1 169.0648 0.47
175.0548 C14H7+ 1 175.0542 3.45
176.0621 C14H8+ 1 176.0621 0.23
177.0699 C14H9+ 1 177.0699 0.15
178.0778 C14H10+ 1 178.0777 0.58
179.0607 C12H7N2+ 1 179.0604 1.56
187.0547 C15H7+ 1 187.0542 2.72
188.0619 C15H8+ 1 188.0621 -0.86
189.0699 C15H9+ 1 189.0699 0.29
190.0779 C15H10+ 1 190.0777 0.86
191.0854 C15H11+ 1 191.0855 -0.57
195.0261 C13H7S+ 1 195.0263 -0.8
200.0621 C16H8+ 1 200.0621 0.21
201.0701 C16H9+ 1 201.0699 0.91
202.0778 C16H10+ 1 202.0777 0.47
208.0342 C14H8S+ 1 208.0341 0.18
213.07 C17H9+ 1 213.0699 0.67
214.0783 C17H10+ 1 214.0777 2.82
215.0855 C17H11+ 1 215.0855 0.06
219.0262 C15H7S+ 1 219.0263 -0.23
219.0804 C16H11O+ 1 219.0804 -0.39
220.0343 C15H8S+ 1 220.0341 0.83
221.042 C15H9S+ 1 221.0419 0.23
232.0339 C16H8S+ 1 232.0341 -1.1
234.0498 C16H10S+ 1 234.0498 0.19
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
58.0649 90506.8 49
65.0384 185441.3 100
68.9791 17644.7 9
77.0386 87241.5 47
89.0386 79207.6 43
91.0543 465637.6 253
102.0464 37585.5 20
105.0448 86784.4 47
115.0543 669198.4 364
121.011 24270.2 13
126.0464 16483.4 8
128.0621 214912.6 117
139.0543 121928.8 66
141.0698 53642.1 29
147.0263 13858.2 7
150.0465 40959.2 22
151.0544 130659.1 71
152.0621 439769.3 239
155.0604 52807.5 28
163.0544 146149.7 79
164.0621 152212 82
165.0699 442679.3 241
169.0649 66718.7 36
175.0548 20339.8 11
176.0621 652242.9 355
177.0699 222402.9 121
178.0778 405220.2 220
179.0607 69496.4 37
187.0547 43199.1 23
188.0619 55226.3 30
189.0699 711067.9 387
190.0779 41789.8 22
191.0854 32983.2 17
195.0261 28755.7 15
200.0621 414686.2 225
201.0701 483142.9 263
202.0778 1834481.8 999
208.0342 88488.9 48
213.07 162115.7 88
214.0783 39478.6 21
215.0855 803370.1 437
219.0262 102036.2 55
219.0804 74021.5 40
220.0343 120845 65
221.042 698853.8 380
232.0339 66484.9 36
234.0498 120534.4 65
//
