ACCESSION: MSBNK-HBM4EU-HB000645
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150% (nominal)
AC$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 8.178 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1467
MS$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$SPLASH: splash10-0uxr-1690000000-398daa13807c5a978a52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.25
65.0384 C5H5+ 1 65.0386 -2.68
77.0384 C6H5+ 1 77.0386 -1.8
79.0541 C6H7+ 1 79.0542 -1.47
89.0385 C7H5+ 1 89.0386 -1.03
91.0542 C7H7+ 1 91.0542 -0.03
103.0542 C8H7+ 1 103.0542 -0.18
105.0447 C6H5N2+ 1 105.0447 -0.13
115.0542 C9H7+ 1 115.0542 -0.13
117.0701 C9H9+ 1 117.0699 1.79
128.0621 C10H8+ 1 128.0621 0.44
134.0187 C8H6S+ 1 134.0185 1.43
139.0542 C11H7+ 1 139.0542 0.15
141.0699 C11H9+ 1 141.0699 0.37
147.0262 C9H7S+ 1 147.0263 -0.8
151.0541 C12H7+ 1 151.0542 -0.59
152.062 C12H8+ 1 152.0621 -0.18
155.0604 C10H7N2+ 1 155.0604 0.29
163.0541 C13H7+ 1 163.0542 -1.06
164.0621 C13H8+ 1 164.0621 0.26
165.0699 C13H9+ 1 165.0699 0.27
169.0649 C12H9O+ 1 169.0648 0.37
171.0259 C11H7S+ 1 171.0263 -2.15
176.0621 C14H8+ 1 176.0621 0.18
177.0699 C14H9+ 1 177.0699 0.11
178.0778 C14H10+ 1 178.0777 0.47
189.07 C15H9+ 1 189.0699 0.43
190.0777 C15H10+ 1 190.0777 0.19
191.0855 C15H11+ 1 191.0855 -0.28
200.0622 C16H8+ 1 200.0621 0.49
201.07 C16H9+ 1 201.0699 0.42
202.0778 C16H10+ 1 202.0777 0.36
203.0854 C16H11+ 1 203.0855 -0.69
208.0342 C14H8S+ 1 208.0341 0.33
213.0697 C17H9+ 1 213.0699 -0.79
214.0768 C17H10+ 1 214.0777 -4.41
215.0855 C17H11+ 1 215.0855 -0.27
216.0935 C17H12+ 1 216.0934 0.73
219.0264 C15H7S+ 1 219.0263 0.61
219.0804 C16H11O+ 1 219.0804 -0.39
220.0341 C15H8S+ 1 220.0341 -0.08
221.0419 C15H9S+ 1 221.0419 0
229.0765 C16H9N2+ 1 229.076 2.1
233.042 C16H9S+ 1 233.0419 0.31
234.0498 C16H10S+ 1 234.0498 0.06
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
58.0649 190802.2 52
65.0384 195733 53
77.0384 75620 20
79.0541 34754.5 9
89.0385 35931.8 9
91.0542 923918.5 252
103.0542 31015.1 8
105.0447 127286.9 34
115.0542 940409.9 257
117.0701 24702.7 6
128.0621 237399.4 64
134.0187 54978.4 15
139.0542 88901.2 24
141.0699 148097.2 40
147.0262 60423.1 16
151.0541 73711.9 20
152.062 417455.6 114
155.0604 57995.7 15
163.0541 82952.5 22
164.0621 149652.7 40
165.0699 757253.1 207
169.0649 34168 9
171.0259 39516.4 10
176.0621 514817.9 140
177.0699 298447.1 81
178.0778 946755.6 259
189.07 827209.2 226
190.0777 143862.6 39
191.0855 165166.5 45
200.0622 261497.4 71
201.07 441918.9 120
202.0778 3649424.5 999
203.0854 58878.8 16
208.0342 206092.4 56
213.0697 96268 26
214.0768 35171 9
215.0855 1330274.9 364
216.0935 53038.4 14
219.0264 46335.6 12
219.0804 68730.9 18
220.0341 171409.4 46
221.0419 1622570.6 444
229.0765 42942.6 11
233.042 76861.6 21
234.0498 331801.9 90
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