ACCESSION: MSBNK-HBM4EU-HB002675
RECORD_TITLE: Dothiepin; ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$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$SPLASH: splash10-00xr-0390000000-71a68f332d673033d227
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  58.0675 81.3 73
  58.9973 1.7 2
  65.0405 2.2 2
  70.0668 2.3 2
  71.0745 0.6 1
  72.0826 1.6 1
  73.0123 2.1 2
  77.0401 0.9 1
  79.0554 0.9 1
  84.082 10.2 9
  85.0898 1.4 1
  91.0552 99.3 90
  102.047 0.6 1
  103.0549 5 4
  105.0707 3.3 3
  115.0547 101.1 91
  116.0626 3.5 3
  117.0704 311.7 282
  119.0861 1.5 1
  121.011 2.7 2
  123.0268 139.1 126
  127.0545 2.9 3
  128.0624 11.6 10
  129.0702 39.4 36
  131.0858 2.5 2
  134.0187 0.9 1
  135.0265 22.7 21
  137.0422 3.6 3
  139.0543 1.1 1
  141.0702 52 47
  142.078 39.3 36
  143.0857 2 2
  147.0266 232.6 210
  149.0417 1.3 1
  150.0468 1.6 1
  151.0545 2.4 2
  152.0625 4.1 4
  153.07 1.4 1
  159.0265 5 5
  160.0344 1 1
  161.0422 2.2 2
  163.0545 2.1 2
  164.0623 2.1 2
  165.0702 116.7 105
  166.0777 1.8 2
  167.0859 2.2 2
  170.0268 0.6 1
  171.0268 1.5 1
  172.0343 1.3 1
  173.0422 59.6 54
  174.0469 0.6 1
  175.056 0.9 1
  176.0624 5.4 5
  177.0701 2.2 2
  178.078 182.2 165
  179.0859 64.3 58
  181.1016 3.6 3
  184.0341 1.4 1
  185.0423 1.1 1
  186.1279 1.5 1
  187.0548 1.1 1
  188.0622 0.6 1
  189.0703 14.5 13
  190.0779 15.3 14
  191.086 163.3 148
  192.0937 156.6 141
  193.1013 1.1 1
  197.0422 9 8
  198.0488 0.8 1
  199.057 1.6 1
  200.0622 4.6 4
  201.0702 6 5
  202.0781 160 145
  203.0859 441.2 399
  204.0939 36.8 33
  205.1015 19.9 18
  206.1094 1.4 1
  207.1173 1 1
  208.0344 18.7 17
  209.0424 236 213
  210.0503 161.4 146
  211.0581 12.8 12
  213.0708 1.7 2
  215.0859 31.8 29
  216.0938 18 16
  217.1018 401.3 363
  218.1096 996.6 901
  219.1171 1.6 1
  220.1257 1 1
  221.0425 335.9 304
  222.0502 333.7 302
  223.0582 1105.6 999
  224.0662 3.5 3
  225.0738 370.3 335
  234.0503 29.8 27
  235.0582 71 64
  236.066 183.1 165
  249.074 27.5 25
  251.0896 171.4 155
  253.1054 5.9 5
  296.1468 144.6 131
//