ACCESSION: MSBNK-HBM4EU-HB002326
RECORD_TITLE: Dothiepin; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-01b9-0290000000-ab5ff9e0a0020566f618
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  57.151 6444.6 2
  58.065 236845.1 64
  84.0807 56488.6 15
  85.0884 8178.1 2
  91.0541 442483.1 120
  103.054 10750.8 3
  115.0542 49451.5 13
  117.0699 1411965 383
  123.0264 709409.1 193
  129.0698 116477.4 32
  135.0263 82859.5 22
  137.0419 16632.3 5
  141.0699 144096 39
  142.0777 128766.6 35
  147.0264 781407.4 212
  159.0264 16713.2 5
  165.0698 89123.8 24
  173.0421 231121.9 63
  178.0778 194228.4 53
  179.0856 96506.9 26
  191.0857 384238.9 104
  192.0935 388902.1 106
  197.043 13713.6 4
  202.0777 108280.9 29
  203.0858 538507.8 146
  204.0935 114353.7 31
  205.1014 61542 17
  209.0423 860295.6 234
  210.0501 276337.1 75
  211.0578 55307.2 15
  215.0861 18086.1 5
  216.0939 23271.9 6
  217.1016 844259.6 229
  218.1094 3680519.3 999
  221.0423 435501.1 118
  222.0502 979213.2 266
  223.058 3480446.3 945
  225.0735 1506204.7 409
  234.0499 38200.1 10
  235.0582 80084.4 22
  236.0657 730910.6 198
  249.0735 103459.4 28
  251.0893 653064 177
  253.1042 18660.2 5
  296.1468 242778.1 66
//