ACCESSION: MSBNK-HBM4EU-HB002673
RECORD_TITLE: Dothiepin; ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$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$SPLASH: splash10-0002-0190000000-5ab08d981b34b9934969
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.0675 121.3 30
  84.082 9 2
  91.0552 58.4 14
  105.0704 2.4 1
  115.0547 31.5 8
  117.0704 212.9 52
  123.0267 99.6 25
  128.0624 3.9 1
  129.0701 14.5 4
  135.0266 12.2 3
  137.0419 3.2 1
  141.0702 36.1 9
  142.0781 29.2 7
  147.0267 207.9 51
  159.0264 3.7 1
  165.0702 28.6 7
  173.0422 49 12
  176.062 2.8 1
  178.078 54.8 14
  179.0859 22.6 6
  186.128 2.8 1
  189.0704 5.3 1
  190.0779 4.1 1
  191.086 107.1 26
  192.0938 58 14
  197.042 2.4 1
  200.0627 2.1 1
  201.0704 2.7 1
  202.0782 47.3 12
  203.086 103.8 26
  204.0938 18.8 5
  205.1016 13.9 3
  209.0425 220.4 54
  210.0504 46.9 12
  211.0582 11.2 3
  215.0859 10 2
  216.0941 6 1
  217.1018 203 50
  218.1097 757.6 187
  221.0425 97.3 24
  222.0503 224.7 55
  223.0583 832.1 205
  225.0739 797.6 196
  236.066 153.2 38
  251.0897 745 183
  253.1053 24 6
  296.1468 4056.1 999
//