ACCESSION: MSBNK-HBM4EU-HB000636
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 8.162 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$SPLASH: splash10-0v4i-1590000000-44282feabbfeaf8d9f12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.52
65.0384 C5H5+ 1 65.0386 -2.61
70.0651 C4H8N+ 1 70.0651 0.12
79.0541 C6H7+ 1 79.0542 -1.35
84.0806 C5H10N+ 1 84.0808 -2.08
91.0542 C7H7+ 1 91.0542 -0.24
103.0543 C8H7+ 1 103.0542 0.96
105.0445 C6H5N2+ 1 105.0447 -1.68
115.0542 C9H7+ 1 115.0542 -0.18
116.0618 C9H8+ 1 116.0621 -2.39
117.0698 C9H9+ 1 117.0699 -0.46
121.0109 C7H5S+ 1 121.0106 1.74
123.0262 C7H7S+ 1 123.0263 -0.5
128.062 C10H8+ 1 128.0621 -0.62
129.0698 C10H9+ 1 129.0699 -0.51
135.0263 C8H7S+ 1 135.0263 -0.25
141.0698 C11H9+ 1 141.0699 -0.31
142.0779 C11H10+ 1 142.0777 1.63
147.0263 C9H7S+ 1 147.0263 0.02
152.0625 C12H8+ 1 152.0621 2.63
155.0603 C10H7N2+ 1 155.0604 -0.32
165.0699 C13H9+ 1 165.0699 -0.05
171.0265 C11H7S+ 1 171.0263 1.32
173.0417 C11H9S+ 1 173.0419 -1.41
178.0777 C14H10+ 1 178.0777 0.07
179.0855 C14H11+ 1 179.0855 0
184.0337 C12H8S+ 1 184.0341 -2.42
189.0701 C15H9+ 1 189.0699 1.18
190.0778 C15H10+ 1 190.0777 0.46
191.0855 C15H11+ 1 191.0855 -0.25
192.0933 C15H12+ 1 192.0934 -0.4
197.0417 C13H9S+ 1 197.0419 -1.33
201.0698 C16H9+ 1 201.0699 -0.18
202.0778 C16H10+ 1 202.0777 0.28
203.0855 C16H11+ 1 203.0855 -0.23
204.0939 C16H12+ 1 204.0934 2.63
208.0342 C14H8S+ 1 208.0341 0.21
209.0422 C14H9S+ 1 209.0419 1.1
210.0497 C14H10S+ 1 210.0498 -0.28
215.0855 C17H11+ 1 215.0855 -0.15
216.0935 C17H12+ 1 216.0934 0.49
217.1012 C17H13+ 1 217.1012 -0.06
218.1089 C17H14+ 1 218.109 -0.54
221.0419 C15H9S+ 1 221.0419 -0.1
222.0497 C15H10S+ 1 222.0498 -0.16
223.0575 C15H11S+ 1 223.0576 -0.35
229.0752 C16H9N2+ 1 229.076 -3.66
234.0498 C16H10S+ 1 234.0498 0.03
235.0575 C16H11S+ 1 235.0576 -0.34
236.0655 C16H12S+ 1 236.0654 0.38
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
58.0649 487438.8 124
65.0384 31427.2 8
70.0651 46658.3 11
79.0541 50846.9 13
84.0806 68079.7 17
91.0542 1525349.9 390
103.0543 78672.7 20
105.0445 35186.6 9
115.0542 1323381.4 339
116.0618 57563 14
117.0698 599144.9 153
121.0109 46893.6 12
123.0262 165671.5 42
128.062 245065.3 62
129.0698 212635.3 54
135.0263 73625.5 18
141.0698 367501.1 94
142.0779 35755.7 9
147.0263 419331.2 107
152.0625 31815.4 8
155.0603 47727.4 12
165.0699 1179276.9 302
171.0265 29356.3 7
173.0417 43204.9 11
178.0777 2456486 629
179.0855 337005.1 86
184.0337 32118.1 8
189.0701 273493.7 70
190.0778 207170.5 53
191.0855 1011914.2 259
192.0933 171076.1 43
197.0417 60365.9 15
201.0698 31608.1 8
202.0778 3899574.2 999
203.0855 2356462.5 603
204.0939 51110.2 13
208.0342 307754.2 78
209.0422 181249.2 46
210.0497 517466.9 132
215.0855 785213.1 201
216.0935 354230.1 90
217.1012 1359554.6 348
218.1089 77046.1 19
221.0419 3302478.8 846
222.0497 341543.4 87
223.0575 167813.4 42
229.0752 29816.6 7
234.0498 533942.6 136
235.0575 575614.8 147
236.0655 33618.9 8
//
