MassBank Record: MSBNK-HBM4EU-HB002676
ACCESSION: MSBNK-HBM4EU-HB002676
RECORD_TITLE: Dothiepin; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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$NAME: Dothiepin
CH$NAME: 3-(Dibenzo[b,e]thiepin-11(6H)-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=C2CSC2=C1C=CC=C2
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$LINK: COMPTOX
DTXSID2022961
CH$LINK: INCHIKEY
PHTUQLWOUWZIMZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3155
AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0g4i-0390000000-a319b1ae985b6e853d71
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
56.052 0.6 1
58.0676 66.6 74
58.9972 1.9 2
65.0406 3.1 3
70.0669 3 3
72.0824 1.9 2
73.0123 1.9 2
77.0401 1.7 2
79.0556 1.8 2
84.0821 9.4 11
85.0898 1.3 1
89.0396 0.5 1
91.0553 114.1 127
97.0113 0.5 1
102.0474 1 1
103.055 5.8 6
105.0708 3.6 4
115.0548 150.8 168
116.0626 5.4 6
117.0705 287.5 321
119.0858 1.2 1
121.0109 3.4 4
123.0268 126.1 141
126.0463 0.8 1
127.0548 4.3 5
128.0625 19 21
129.0703 51.9 58
131.0859 2.2 2
134.0188 1.5 2
135.0266 24.4 27
137.0424 2.5 3
139.055 1.8 2
140.0624 0.9 1
141.0703 59.2 66
142.0781 37.6 42
143.0859 1.8 2
147.0268 194.8 217
148.0347 0.5 1
149.0417 1.6 2
150.0466 2.5 3
151.0547 3.6 4
152.0626 7 8
153.0701 2.1 2
158.0968 0.6 1
159.0266 4.4 5
160.0349 1.3 1
161.0424 2 2
163.0547 3.4 4
164.0624 2.7 3
165.0704 176.4 197
166.0782 3 3
167.0862 2.4 3
171.0269 2.3 3
172.0345 1.7 2
173.0423 51.2 57
174.0468 0.9 1
175.0553 1.1 1
176.0625 7.5 8
177.0704 4.3 5
178.0782 295.8 330
179.0861 94.5 105
180.0939 0.8 1
181.1015 5.1 6
184.0341 2.4 3
185.0426 1.4 2
186.128 0.8 1
187.0545 1.6 2
188.0625 1.2 1
189.0703 24.8 28
190.0782 25.8 29
191.0861 179.8 201
192.0939 176.1 197
193.102 0.9 1
197.0424 11.7 13
198.049 0.8 1
199.0569 1.6 2
200.0628 7 8
201.0705 11 12
202.0783 271.3 303
203.0862 674.5 753
204.0939 39.9 45
205.1017 16.9 19
206.1099 1.6 2
207.1176 0.9 1
208.0347 31.3 35
209.0426 170.9 191
210.0505 215.9 241
211.0583 10.8 12
213.0706 2.4 3
214.0788 0.7 1
215.0862 54.5 61
216.0941 27.2 30
217.102 498.3 556
218.1097 782.1 873
219.117 1.5 2
220.1248 0.6 1
221.0427 510.6 570
222.0504 316 353
223.0583 895.2 999
224.0661 4.9 5
225.074 186.8 208
234.0506 45.9 51
235.0584 113.3 126
236.0661 135.9 152
249.0742 21.9 24
251.0898 53 59
253.1055 1.9 2
296.1468 20.8 23
//