ACCESSION: MSBNK-HBM4EU-HB002523
RECORD_TITLE: Dothiepin; LC-ESI-QTOF; MS2; CE: 30 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$INSTRUMENT: 6584 QTOF Agilent
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-0gi0-1490000000-847ad0f6ebec0e2360e2
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  58.0656 72845.6 436
  84.0819 9167.5 55
  91.054 67523.6 405
  115.0533 47471.2 284
  117.069 81225.7 487
  123.0245 35552.5 213
  129.0686 12750.4 76
  141.0694 12568.5 75
  142.0766 11534.2 69
  147.0252 38294.2 229
  165.0682 46084.3 276
  173.0406 10136.1 61
  178.0752 75515.5 452
  179.0829 28194.9 169
  189.0666 9090.9 54
  190.0747 7524.2 45
  191.0835 46963.6 281
  192.0915 34517 207
  202.0754 78375.5 470
  203.0839 166763.5 999
  208.0346 7815.5 47
  209.0396 26115.5 156
  210.0472 53059.3 318
  215.0836 19348.9 116
  216.0923 9446.8 57
  217.0989 109516.4 656
  218.1069 85841 514
  221.0402 127243.9 762
  222.0473 61991 371
  223.0552 132610.2 794
  225.071 24021.8 144
  234.045 15046.1 90
  235.0544 29808.6 179
  236.062 25783.5 154
//