ACCESSION: MSBNK-HBM4EU-HB002524
RECORD_TITLE: Dothiepin; LC-ESI-QTOF; MS2; CE: 35 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
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$INSTRUMENT: 6585 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-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 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 296.1468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0v4i-1490000000-df4a8b5a7be26f37b68f
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  44.9798 29083.1 169
  58.0651 51943.2 302
  65.0385 8616.4 50
  91.0538 78141.2 454
  115.053 67224.5 391
  117.0688 43967.8 256
  123.0254 18188.1 106
  128.0608 11824.9 69
  129.0688 11383.7 66
  141.0686 16167 94
  147.0248 30438.5 177
  165.0685 56914.2 331
  178.0761 104558.9 608
  179.0828 26029.2 151
  189.068 19054.3 111
  190.0749 11100.6 65
  191.0839 43198.7 251
  192.0912 22387.9 130
  201.0691 8729.5 51
  202.0758 171834 999
  203.0833 149681.3 870
  208.0318 15486.7 90
  209.0401 15103.3 88
  210.0483 38300.2 223
  215.0838 35280.4 205
  216.0904 14284.6 83
  217.0994 80868.5 470
  218.1064 46674.1 271
  221.0401 160233.5 932
  222.0467 46941.3 273
  223.0556 56580.1 329
  234.0476 22598.1 131
  235.0553 28288.7 164
  236.0617 10996 64
//