MassBank Record: MSBNK-HBM4EU-HB001983
ACCESSION: MSBNK-HBM4EU-HB001983
RECORD_TITLE: Dothiepin; LC-ESI-QFT; MS2; CE: 40%; R=30000; [M+H]+
DATE: 2020.02.20
AUTHORS: Annelaure Damont, Kathleen Rousseau, Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
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)
COMMENT: Flow Injection
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: Orbitrap Fusion Tribrid Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 40% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5
AC$CHROMATOGRAPHY: FLOW_RATE 100 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01b9-0390000000-4c230f1ff8dce6ead385
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
84.081 2562975.2 31
91.0545 17925328.7 216
115.0544 3204672 39
117.07 34281098.3 413
123.0265 16377151.2 197
129.07 3061382.1 37
135.0264 2070618.1 25
141.07 3637939.6 44
142.0779 3307022 40
147.0264 20490044.3 247
165.07 4560249.4 55
173.0421 5302058.6 64
178.0778 6933027.7 84
179.0857 3039917.6 37
191.0857 10757269.1 130
192.0935 10522651.5 127
202.0778 4790226 58
203.0856 19989648.4 241
204.0933 2590738.1 31
205.1013 1703567.2 21
209.0421 20826265.9 251
210.0499 10103969.8 122
211.0576 1292675.6 16
216.0933 838440.8 10
217.1012 22888016.4 276
218.1091 77126276.3 930
221.042 16183390.7 195
222.0499 24422602.6 294
223.0575 82874448 999
225.0733 30619125.1 369
234.0499 1335853.2 16
235.0575 2918920.9 35
236.0655 16181484.6 195
249.0733 2525350.2 30
251.0889 8786349 106
253.1044 318569.4 4
296.1468 2732453.4 33
//