ACCESSION: MSBNK-HBM4EU-HB002330
RECORD_TITLE: Dothiepin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-01b9-0490000000-76b5f048c0239db8865a
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  57.1071 18572.1 10
  57.1275 19497.1 11
  57.1525 9816.4 5
  57.1639 10976.7 6
  58.065 114556.8 63
  70.0652 8241.6 5
  84.0807 40695.7 22
  91.0541 439908.6 243
  103.0541 17020.8 9
  115.0542 264521.8 146
  117.0699 1060561.9 585
  123.0263 452014.8 249
  128.0621 19647.3 11
  129.0698 179144.6 99
  135.0262 83721 46
  141.07 133539.8 74
  142.0777 101520.1 56
  147.0264 435305.4 240
  165.0698 442107.9 244
  173.0421 124360.5 69
  178.0779 702971.4 388
  179.0855 264112.8 146
  181.1006 11061.8 6
  189.0699 10895.3 6
  190.0779 48026.8 27
  191.0856 387367.3 214
  192.0935 495809.4 274
  197.0421 29337 16
  198.736 20661 11
  202.0777 406833.6 225
  203.0858 1810144.5 999
  204.0934 103565.6 57
  205.1011 29597.7 16
  208.0342 75180.7 41
  209.0421 291277.6 161
  210.05 642907.2 355
  211.0581 15860.5 9
  215.0858 89243.7 49
  216.0938 65009.5 36
  217.1014 1382765.8 763
  218.1093 1432141.1 790
  221.0422 1205362.6 665
  222.0501 736786.7 407
  223.0579 1707958.2 943
  224.0654 11201.2 6
  225.0734 198102.2 109
  234.0501 103330.3 57
  235.058 359836.8 199
  236.0657 263544.4 145
  249.0736 38840.3 21
  251.0894 22089.2 12
//