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
//