ACCESSION: MSBNK-HBM4EU-HB000640
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$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$SPLASH: splash10-0uxr-1690000000-e6ba20033019de5f77ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.72
65.0383 C5H5+ 1 65.0386 -3.79
77.0384 C6H5+ 1 77.0386 -2.59
79.0542 C6H7+ 1 79.0542 -0.39
84.0806 C5H10N+ 1 84.0808 -2.27
91.0542 C7H7+ 1 91.0542 -0.32
103.0542 C8H7+ 1 103.0542 0.22
105.0448 C6H5N2+ 1 105.0447 0.86
115.0542 C9H7+ 1 115.0542 -0.11
116.0622 C9H8+ 1 116.0621 0.96
117.0698 C9H9+ 1 117.0699 -0.52
121.0108 C7H5S+ 1 121.0106 1.43
123.0265 C7H7S+ 1 123.0263 1.92
128.062 C10H8+ 1 128.0621 -0.27
129.0699 C10H9+ 1 129.0699 0.32
134.0182 C8H6S+ 1 134.0185 -2.08
135.0262 C8H7S+ 1 135.0263 -0.47
141.0698 C11H9+ 1 141.0699 -0.85
147.0263 C9H7S+ 1 147.0263 -0.29
152.062 C12H8+ 1 152.0621 -0.28
155.0601 C10H7N2+ 1 155.0604 -1.99
164.0626 C13H8+ 1 164.0621 3.48
165.0699 C13H9+ 1 165.0699 -0.15
171.0268 C11H7S+ 1 171.0263 2.92
176.062 C14H8+ 1 176.0621 -0.22
177.0699 C14H9+ 1 177.0699 0.06
178.0777 C14H10+ 1 178.0777 -0.01
179.0858 C14H11+ 1 179.0855 1.45
184.0345 C12H8S+ 1 184.0341 2.14
189.07 C15H9+ 1 189.0699 0.61
190.0776 C15H10+ 1 190.0777 -0.42
191.0856 C15H11+ 1 191.0855 0.31
201.0699 C16H9+ 1 201.0699 0.27
202.0777 C16H10+ 1 202.0777 0.21
203.0855 C16H11+ 1 203.0855 0
204.0935 C16H12+ 1 204.0934 0.69
208.0343 C14H8S+ 1 208.0341 0.65
209.0418 C14H9S+ 1 209.0419 -0.51
210.0495 C14H10S+ 1 210.0498 -1.29
215.0855 C17H11+ 1 215.0855 -0.08
216.0934 C17H12+ 1 216.0934 0.07
217.1011 C17H13+ 1 217.1012 -0.13
221.0419 C15H9S+ 1 221.0419 -0.1
222.0495 C15H10S+ 1 222.0498 -1.12
223.0574 C15H11S+ 1 223.0576 -1.11
234.0498 C16H10S+ 1 234.0498 -0.1
235.0579 C16H11S+ 1 235.0576 1.48
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
58.0649 336420.6 70
65.0383 90652.4 18
77.0384 51396.4 10
79.0542 42873.3 8
84.0806 36756.6 7
91.0542 1394676.6 291
103.0542 73604.8 15
105.0448 46104.1 9
115.0542 1173161 244
116.0622 62610.9 13
117.0698 138451.8 28
121.0108 49950.1 10
123.0265 28993.2 6
128.062 292593.5 61
129.0699 75508.9 15
134.0182 49314.7 10
135.0262 28107.7 5
141.0698 264800.3 55
147.0263 212730.8 44
152.062 196077.9 40
155.0601 42151.1 8
164.0626 35977.6 7
165.0699 1148338.5 239
171.0268 53213.3 11
176.062 105237.5 21
177.0699 179812.3 37
178.0777 2052104.8 428
179.0858 98223.3 20
184.0345 51054.8 10
189.07 493493.5 102
190.0776 191100.8 39
191.0856 569703 118
201.0699 104984.6 21
202.0777 4787753.5 999
203.0855 699734.6 146
204.0935 26667.3 5
208.0343 266643 55
209.0418 134903 28
210.0495 119842.4 25
215.0855 1171317.6 244
216.0934 225462.1 47
217.1011 262435.6 54
221.0419 2729346.2 569
222.0495 44306.4 9
223.0574 29696.7 6
234.0498 597966 124
235.0579 182415.8 38
//
