ACCESSION: MSBNK-HBM4EU-HB001984
RECORD_TITLE: Dothiepin; LC-ESI-QFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0v4i-1690000000-b7f9278fae5e02fd5464
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  70.0653 1331993.5 18
  77.0388 1424298.8 19
  79.0544 1275443.4 17
  84.081 1413677 19
  91.0544 31900971.7 426
  103.0544 1538820.2 21
  115.0544 27703325.8 370
  116.0621 1419735.9 19
  117.07 8083293.9 108
  121.0108 933151 12
  123.0265 1992193.1 27
  128.0622 4897116.4 65
  129.07 3221858 43
  135.0263 1095695 15
  141.07 6420078.6 86
  142.0779 624519.2 8
  147.0264 8978370.8 120
  152.0622 951477.4 13
  155.0603 837704 11
  165.07 22294640.7 298
  166.0777 952225.4 13
  173.0424 1014610 14
  177.0697 901135.8 12
  178.0777 49168191.5 657
  179.0856 5954886.9 80
  189.07 5990642.1 80
  190.0778 4347398.8 58
  191.0856 16683766.7 223
  192.0934 2495234.4 33
  197.042 1264372.8 17
  201.0701 914300.9 12
  202.0778 74801680 999
  203.0856 40706625.4 544
  204.0933 847727.4 11
  208.0341 5882852.9 79
  209.042 3330918.8 44
  210.0498 9685321.5 129
  215.0855 13714813.2 183
  216.0933 4836003.4 65
  217.1011 21044480.2 281
  218.109 984614.5 13
  221.0419 59718370 798
  222.0498 6105612.3 82
  223.0575 2742678.4 37
  234.0498 8720305.1 116
  235.0575 8728009.6 117
//