ACCESSION: MSBNK-HBM4EU-HB000641
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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$SPLASH: splash10-0v4i-1690000000-cc3edabbffc8ada32005
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0648 C3H8N+ 1 58.0651 -4.97
65.0384 C5H5+ 1 65.0386 -2.68
77.0384 C6H5+ 1 77.0386 -1.8
79.0541 C6H7+ 1 79.0542 -0.98
89.0384 C7H5+ 1 89.0386 -1.97
91.0542 C7H7+ 1 91.0542 -0.45
103.0541 C8H7+ 1 103.0542 -1.06
105.0445 C6H5N2+ 1 105.0447 -2.09
115.0542 C9H7+ 1 115.0542 -0.59
116.0617 C9H8+ 1 116.0621 -2.75
117.0698 C9H9+ 1 117.0699 -0.69
121.0106 C7H5S+ 1 121.0106 -0.19
128.062 C10H8+ 1 128.0621 -0.39
129.0697 C10H9+ 1 129.0699 -1.22
134.0186 C8H6S+ 1 134.0185 1.2
135.0268 C8H7S+ 1 135.0263 3.56
139.0543 C11H7+ 1 139.0542 0.37
141.0698 C11H9+ 1 141.0699 -0.39
147.0264 C9H7S+ 1 147.0263 0.75
152.0619 C12H8+ 1 152.0621 -0.89
155.0602 C10H7N2+ 1 155.0604 -0.89
164.0622 C13H8+ 1 164.0621 1.19
165.0699 C13H9+ 1 165.0699 0
171.0261 C11H7S+ 1 171.0263 -1.26
176.0621 C14H8+ 1 176.0621 0.52
177.0697 C14H9+ 1 177.0699 -0.76
178.0777 C14H10+ 1 178.0777 0.04
179.0855 C14H11+ 1 179.0855 -0.03
184.0335 C12H8S+ 1 184.0341 -3.44
189.0699 C15H9+ 1 189.0699 0.02
190.0776 C15H10+ 1 190.0777 -0.69
191.0854 C15H11+ 1 191.0855 -0.43
200.062 C16H8+ 1 200.0621 -0.27
201.07 C16H9+ 1 201.0699 0.58
202.0777 C16H10+ 1 202.0777 -0.1
203.0854 C16H11+ 1 203.0855 -0.46
208.0341 C14H8S+ 1 208.0341 -0.04
209.0421 C14H9S+ 1 209.0419 0.55
210.0498 C14H10S+ 1 210.0498 0.27
215.0854 C17H11+ 1 215.0855 -0.41
216.0931 C17H12+ 1 216.0934 -1.17
217.1011 C17H13+ 1 217.1012 -0.17
219.0805 C16H11O+ 1 219.0804 0.1
220.0338 C15H8S+ 1 220.0341 -1.33
221.0419 C15H9S+ 1 221.0419 -0.27
222.0495 C15H10S+ 1 222.0498 -1.02
233.042 C16H9S+ 1 233.0419 0.31
234.0498 C16H10S+ 1 234.0498 0.06
235.0578 C16H11S+ 1 235.0576 0.72
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
58.0648 348934 69
65.0384 107910.1 21
77.0384 72472.4 14
79.0541 54884.1 10
89.0384 41318.8 8
91.0542 1347410 267
103.0541 63810.4 12
105.0445 96749.1 19
115.0542 1210780.1 240
116.0617 35619.9 7
117.0698 100151.8 19
121.0106 55693.3 11
128.062 334121.9 66
129.0697 68125.7 13
134.0186 33586.1 6
135.0268 23197 4
139.0543 37677 7
141.0698 289072.9 57
147.0264 195778.8 38
152.0619 209127.5 41
155.0602 81201.1 16
164.0622 81528.8 16
165.0699 1118601.1 222
171.0261 68003 13
176.0621 161453.3 32
177.0697 192639.4 38
178.0777 2025304.9 402
179.0855 70983.4 14
184.0335 32577.7 6
189.0699 595426.1 118
190.0776 191301.2 37
191.0854 499333.5 99
200.062 86710.2 17
201.07 192263.9 38
202.0777 5029236 999
203.0854 477834 94
208.0341 284885.1 56
209.0421 77261.8 15
210.0498 77725.5 15
215.0854 1346704.1 267
216.0931 209386.5 41
217.1011 167098.8 33
219.0805 37118.3 7
220.0338 56420.4 11
221.0419 2684795.2 533
222.0495 41450.4 8
233.042 45529.8 9
234.0498 637031.6 126
235.0578 128924.4 25
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