ACCESSION: MSBNK-HBM4EU-HB002323
RECORD_TITLE: Dothiepin; LC-ESI-ITFT; MS2; CE: 40%; R=7500; [M+H]+
DATE: 2020.02.20
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2000 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
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$INSTRUMENT: LTQ Orbitrap XL Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

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

PK$SPLASH: splash10-0002-0190000000-1c58b062d6b099cf33f7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  57.0478 7389 1
  57.0555 10342.4 2
  57.0732 12184 2
  58.065 367665.8 65
  84.0806 47776 9
  91.0542 254882.1 45
  117.0699 792770.6 141
  123.0264 365111.1 65
  129.0697 27310.2 5
  135.0263 38090.5 7
  141.0699 95389.2 17
  142.0777 86641.4 15
  147.0264 648959.7 115
  173.0421 158532.8 28
  178.0777 45041.6 8
  179.0857 33374.1 6
  191.0858 268189.1 48
  192.0934 82654.9 15
  202.0771 7327.3 1
  203.0859 46799 8
  204.0935 42537.4 8
  205.101 36524 6
  209.0423 639835.7 114
  210.0496 39825.5 7
  211.0577 34070.4 6
  217.1016 502173 89
  218.1094 2152620.8 383
  221.0424 71313.1 13
  222.0503 582537.1 104
  223.0581 2134299.8 380
  225.0736 2773669.5 494
  236.0658 440146.7 78
  249.0735 61133.5 11
  251.0894 2979057.4 530
  253.1049 98875.9 18
  296.1468 5614761 999
//