ACCESSION: MSBNK-HBM4EU-HB002674
RECORD_TITLE: Dothiepin; ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-01ba-0290000000-ab2b5a0ca8d913c1e549
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  58.0675 113.1 91
  58.9972 1.2 1
  65.0407 1 1
  70.0668 1.3 1
  72.0825 1.7 1
  73.0122 2.3 2
  84.082 11 9
  85.0899 1.6 1
  91.0552 89.4 72
  103.055 3.8 3
  105.0705 3.4 3
  115.0547 64 52
  116.0624 1.8 1
  117.0705 314.5 254
  119.086 2.2 2
  121.0108 2 2
  123.0268 141.1 114
  127.0546 1.8 1
  128.0624 7.7 6
  129.0701 29 23
  131.086 2.3 2
  135.0266 19.8 16
  137.0422 4.2 3
  139.0547 0.8 1
  141.0702 50.4 41
  142.078 41.2 33
  143.0858 2.4 2
  147.0267 265.6 214
  149.0418 1.2 1
  150.0468 1.4 1
  151.0548 1.7 1
  152.0624 3.5 3
  153.0701 1.2 1
  159.0266 5.1 4
  160.0346 0.8 1
  161.0421 2.4 2
  163.0547 1.6 1
  164.0623 1.6 1
  165.0703 66.1 53
  166.077 0.8 1
  167.086 2.1 2
  171.0266 1 1
  172.0344 0.9 1
  173.0422 65.6 53
  175.0563 0.8 1
  176.0624 4.3 3
  177.0706 1.7 1
  178.0781 110.2 89
  179.0859 42.5 34
  181.1014 2.5 2
  184.0344 0.9 1
  185.0418 1 1
  186.1281 2.9 2
  187.0544 0.9 1
  189.0704 9.4 8
  190.078 7.8 6
  191.086 149.2 120
  192.0938 119.5 96
  193.1014 1.1 1
  197.0423 5.4 4
  199.0573 1.4 1
  200.0626 3.6 3
  201.0703 4.9 4
  202.0782 97.8 79
  203.086 251.8 203
  204.0939 30.7 25
  205.1017 19.7 16
  206.1095 1.3 1
  207.1171 1.2 1
  209.0425 280.1 226
  210.0503 102.2 82
  211.0581 16.5 13
  213.0717 1.6 1
  215.086 20 16
  216.0941 10.7 9
  217.1019 321.9 260
  218.1097 1121.9 904
  219.1175 1.9 2
  220.1258 0.8 1
  221.0425 206.5 166
  222.0503 327.2 264
  223.0582 1239.1 999
  224.0659 2.4 2
  225.0739 709.1 572
  232.1253 0.9 1
  234.0504 18.2 15
  235.0583 40.9 33
  236.066 211.7 171
  239.0898 0.7 1
  249.074 29.7 24
  251.0897 461.9 372
  253.1054 17.1 14
  296.1468 976.7 787
//