ACCESSION: MSBNK-HBM4EU-HB000630
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 8.168 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1465
MS$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$SPLASH: splash10-0v4i-1590000000-1b47bb15e67f52aa8508
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.27
70.0649 C4H8N+ 1 70.0651 -2.58
84.0808 C5H10N+ 1 84.0808 0.37
91.0542 C7H7+ 1 91.0542 -0.53
103.0545 C8H7+ 1 103.0542 2.93
115.0542 C9H7+ 1 115.0542 -0.5
116.0622 C9H8+ 1 116.0621 1.49
117.0698 C9H9+ 1 117.0699 -0.78
123.0261 C7H7S+ 1 123.0263 -1.53
128.0621 C10H8+ 1 128.0621 0.21
129.0698 C10H9+ 1 129.0699 -0.26
135.0264 C8H7S+ 1 135.0263 0.93
141.0698 C11H9+ 1 141.0699 -0.39
142.0776 C11H10+ 1 142.0777 -0.92
147.0262 C9H7S+ 1 147.0263 -0.7
165.0698 C13H9+ 1 165.0699 -0.58
173.0418 C11H9S+ 1 173.0419 -0.86
178.0777 C14H10+ 1 178.0777 -0.18
179.0855 C14H11+ 1 179.0855 0.01
189.0697 C15H9+ 1 189.0699 -0.78
190.0777 C15H10+ 1 190.0777 0.11
191.0854 C15H11+ 1 191.0855 -0.76
192.0934 C15H12+ 1 192.0934 0.2
197.0417 C13H9S+ 1 197.0419 -1.41
202.0776 C16H10+ 1 202.0777 -0.28
203.0854 C16H11+ 1 203.0855 -0.49
204.0933 C16H12+ 1 204.0934 -0.34
208.034 C14H8S+ 1 208.0341 -0.67
209.0418 C14H9S+ 1 209.0419 -0.67
210.0496 C14H10S+ 1 210.0498 -0.88
215.0854 C17H11+ 1 215.0855 -0.42
216.0931 C17H12+ 1 216.0934 -1.34
217.101 C17H13+ 1 217.1012 -0.63
218.1091 C17H14+ 1 218.109 0.35
221.0418 C15H9S+ 1 221.0419 -0.62
222.0494 C15H10S+ 1 222.0498 -1.85
223.0574 C15H11S+ 1 223.0576 -0.88
234.0496 C16H10S+ 1 234.0498 -0.87
235.0574 C16H11S+ 1 235.0576 -0.79
236.0652 C16H12S+ 1 236.0654 -0.85
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
58.0649 489684.5 180
70.0649 53505.3 19
84.0808 69563.1 25
91.0542 1210486.8 446
103.0545 52490.4 19
115.0542 974820.3 359
116.0622 29742.3 10
117.0698 795900.7 293
123.0261 225238.4 83
128.0621 147551.8 54
129.0698 268956 99
135.0264 76449 28
141.0698 353772.4 130
142.0776 68304.9 25
147.0262 472925.2 174
165.0698 896745.3 330
173.0418 97347.5 35
178.0777 1969935.1 726
179.0855 404423.1 149
189.0697 93941.3 34
190.0777 132282.9 48
191.0854 840417 310
192.0934 326426.1 120
197.0417 75959.2 28
202.0776 2114018.8 779
203.0854 2707659.5 999
204.0933 77669 28
208.034 235008 86
209.0418 117910 43
210.0496 673521.1 248
215.0854 406285.1 149
216.0931 209336.2 77
217.101 1872553.8 690
218.1091 243560.4 89
221.0418 2567581.5 947
222.0494 486840.2 179
223.0574 328392.4 121
234.0496 328252.4 121
235.0574 622805.6 229
236.0652 59935.2 22
//
