ACCESSION: MSBNK-HBM4EU-HB002677
RECORD_TITLE: Dothiepin; ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$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$SPLASH: splash10-0g4i-0490000000-3511d02a099cbb6658eb
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  51.0259 0.4 1
  56.0518 0.6 1
  58.0676 49.4 61
  58.9972 1.8 2
  63.0247 0.4 1
  65.0405 4.6 6
  70.0671 3.2 4
  71.0746 0.5 1
  72.0825 1.4 2
  73.0122 1.8 2
  77.0401 2.4 3
  79.0555 2.7 3
  84.0821 8.2 10
  85.0899 0.9 1
  89.0397 1.1 1
  91.0553 116.5 144
  97.0117 0.6 1
  102.0473 1.2 1
  103.055 7.1 9
  105.0707 3 4
  115.0549 191 236
  116.0627 7 9
  117.0705 221.6 274
  119.0865 0.7 1
  121.0112 4.7 6
  123.0269 87.7 108
  126.047 0.8 1
  127.0547 6.8 8
  128.0626 26.4 33
  129.0703 52.2 65
  131.086 1.4 2
  134.0192 2.1 3
  135.0267 21.7 27
  137.0425 1.6 2
  139.0547 2.8 3
  140.0625 1.5 2
  141.0703 60.4 75
  142.0781 29.1 36
  143.086 1.1 1
  147.0269 152.1 188
  148.0343 0.6 1
  149.0415 1.4 2
  150.0469 3.6 4
  151.0547 5.2 6
  152.0626 10 12
  153.0705 2.2 3
  158.0975 0.5 1
  159.0267 3.8 5
  160.0347 1.7 2
  161.0419 1.3 2
  162.047 0.6 1
  163.0547 4 5
  164.0627 4.2 5
  165.0705 224.5 278
  166.0783 4.7 6
  167.086 2.2 3
  171.0269 3.5 4
  172.0345 2.3 3
  173.0424 37.4 46
  174.0472 1.1 1
  175.055 1.5 2
  176.0627 11.2 14
  177.0705 6.2 8
  178.0783 402.1 497
  179.0862 104.7 129
  180.0934 0.5 1
  181.1018 4.5 6
  184.0349 3.1 4
  185.0423 1.7 2
  186.0481 0.5 1
  187.0549 2.3 3
  188.0624 1.7 2
  189.0705 38.4 47
  190.0783 34.9 43
  191.0862 186.2 230
  192.094 153.8 190
  193.1013 0.8 1
  197.0426 13.6 17
  198.0488 1 1
  199.0565 1.6 2
  200.0628 10.7 13
  201.0706 15.4 19
  202.0785 404.4 500
  203.0862 808 999
  204.094 31.7 39
  205.1019 11.3 14
  206.1094 1.3 2
  207.118 0.8 1
  208.0347 46.3 57
  209.0427 100.9 125
  210.0506 226.3 280
  211.0584 6.9 9
  213.0705 3.8 5
  214.0788 1 1
  215.0863 83.5 103
  216.0941 35.7 44
  217.1021 534.4 661
  218.1099 411.4 509
  219.1181 0.9 1
  220.107 0.4 1
  221.0428 670.1 829
  222.0505 259.1 320
  223.0584 533.7 660
  224.0663 5.3 7
  225.0741 73.3 91
  234.0507 62.7 78
  235.0584 142.2 176
  236.0662 75.5 93
  249.0742 13.6 17
  251.0899 12.2 15
  296.1468 2 2
//