ACCESSION: MSBNK-HBM4EU-HB000628
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0gi0-1590000000-6ca3b689a8e9f5415013
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.01
70.065 C4H8N+ 1 70.0651 -1.93
84.0807 C5H10N+ 1 84.0808 -0.45
91.0542 C7H7+ 1 91.0542 -0.36
103.0541 C8H7+ 1 103.0542 -1.07
115.0542 C9H7+ 1 115.0542 -0.5
116.0621 C9H8+ 1 116.0621 0.24
117.0698 C9H9+ 1 117.0699 -0.72
123.0262 C7H7S+ 1 123.0263 -0.48
128.0619 C10H8+ 1 128.0621 -1.1
129.0698 C10H9+ 1 129.0699 -0.26
135.0261 C8H7S+ 1 135.0263 -1.33
141.0698 C11H9+ 1 141.0699 -0.28
142.0776 C11H10+ 1 142.0777 -0.38
147.0262 C9H7S+ 1 147.0263 -0.8
165.0698 C13H9+ 1 165.0699 -0.3
173.0417 C11H9S+ 1 173.0419 -1.3
178.0777 C14H10+ 1 178.0777 -0.18
179.0855 C14H11+ 1 179.0855 0.1
189.0699 C15H9+ 1 189.0699 0.27
190.0778 C15H10+ 1 190.0777 0.67
191.0855 C15H11+ 1 191.0855 -0.36
192.0933 C15H12+ 1 192.0934 -0.43
197.0423 C13H9S+ 1 197.0419 1.69
202.0776 C16H10+ 1 202.0777 -0.58
203.0854 C16H11+ 1 203.0855 -0.42
204.0936 C16H12+ 1 204.0934 1.31
208.0341 C14H8S+ 1 208.0341 0.06
209.0422 C14H9S+ 1 209.0419 1.01
210.0496 C14H10S+ 1 210.0498 -0.73
215.0856 C17H11+ 1 215.0855 0.21
216.0934 C17H12+ 1 216.0934 0
217.1011 C17H13+ 1 217.1012 -0.42
218.1089 C17H14+ 1 218.109 -0.55
221.0418 C15H9S+ 1 221.0419 -0.75
222.0495 C15H10S+ 1 222.0498 -1.23
223.0574 C15H11S+ 1 223.0576 -0.74
225.0731 C15H13S+ 1 225.0732 -0.73
234.0497 C16H10S+ 1 234.0498 -0.48
235.0574 C16H11S+ 1 235.0576 -0.73
236.0653 C16H12S+ 1 236.0654 -0.52
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
58.0649 561519 172
70.065 31052.6 9
84.0807 100114.5 30
91.0542 1041507 319
103.0541 49158.4 15
115.0542 854892.2 262
116.0621 32971.2 10
117.0698 1347963.1 413
123.0262 433381.6 132
128.0619 83916.1 25
129.0698 289947.2 88
135.0261 126239.4 38
141.0698 256884.8 78
142.0776 95089.8 29
147.0262 542469.4 166
165.0698 916522 281
173.0417 125816.8 38
178.0777 1742469.6 534
179.0855 484333.4 148
189.0699 93223.2 28
190.0778 139316.9 42
191.0855 768374.1 235
192.0933 522712.3 160
197.0423 59180.4 18
202.0776 1320066.8 404
203.0854 3256870.5 999
204.0936 123690.7 37
208.0341 239025 73
209.0422 169420.8 51
210.0496 925218.4 283
215.0856 257645 79
216.0934 148436.3 45
217.1011 2414821.2 740
218.1089 702047.6 215
221.0418 2403478 737
222.0495 848465.7 260
223.0574 1028355.6 315
225.0731 60396.7 18
234.0497 229982.9 70
235.0574 682500.1 209
236.0653 132457.1 40
//
