ACCESSION: MSBNK-HBM4EU-HB000660
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 185%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 185% (nominal)
AC$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$SPLASH: splash10-0udi-1970000000-6d1eccad6822a72dab80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -4.08
77.0386 C6H5+ 1 77.0386 0.25
89.0386 C7H5+ 1 89.0386 0.04
91.0542 C7H7+ 1 91.0542 -0.19
102.0466 C8H6+ 1 102.0464 1.59
105.0448 C6H5N2+ 1 105.0447 0.46
115.0542 C9H7+ 1 115.0542 0.01
128.0618 C10H8+ 1 128.0621 -2.28
139.0543 C11H7+ 1 139.0542 0.55
150.046 C12H6+ 1 150.0464 -2.88
151.0542 C12H7+ 1 151.0542 -0.23
152.062 C12H8+ 1 152.0621 -0.42
155.0607 C10H7N2+ 1 155.0604 2.11
163.0541 C13H7+ 1 163.0542 -1.07
164.0621 C13H8+ 1 164.0621 0.24
165.0699 C13H9+ 1 165.0699 0.24
169.0654 C12H9O+ 1 169.0648 3.62
176.0621 C14H8+ 1 176.0621 0.14
177.0701 C14H9+ 1 177.0699 1.18
178.0776 C14H10+ 1 178.0777 -0.61
179.0601 C12H7N2+ 1 179.0604 -1.26
187.0541 C15H7+ 1 187.0542 -0.79
188.0623 C15H8+ 1 188.0621 1.41
189.0698 C15H9+ 1 189.0699 -0.28
200.062 C16H8+ 1 200.0621 -0.09
201.07 C16H9+ 1 201.0699 0.46
202.0778 C16H10+ 1 202.0777 0.24
213.0699 C17H9+ 1 213.0699 -0.04
214.0769 C17H10+ 1 214.0777 -3.95
215.0854 C17H11+ 1 215.0855 -0.58
219.0263 C15H7S+ 1 219.0263 0.05
220.0339 C15H8S+ 1 220.0341 -1.18
221.0422 C15H9S+ 1 221.0419 1.06
232.0345 C16H8S+ 1 232.0341 1.66
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0383 82188 160
77.0386 35892.6 70
89.0386 46854.7 91
91.0542 130924.2 255
102.0466 31461 61
105.0448 27914.7 54
115.0542 234944.4 458
128.0618 56803.5 110
139.0543 86512.9 168
150.046 60606.2 118
151.0542 118988.7 232
152.062 227024.6 442
155.0607 29711.4 57
163.0541 125592.7 244
164.0621 66528.2 129
165.0699 112253.4 218
169.0654 55928 109
176.0621 453163.4 883
177.0701 89566.8 174
178.0776 97223.3 189
179.0601 95975.1 187
187.0541 59443.1 115
188.0623 67227.6 131
189.0698 397758.7 775
200.062 512119.1 999
201.07 298062.7 581
202.0778 497608.7 970
213.0699 172287.7 336
214.0769 41061.7 80
215.0854 276277.9 538
219.0263 78397.5 152
220.0339 65715 128
221.0422 134448 262
232.0345 38807 75
//
