ACCESSION: MSBNK-HBM4EU-HB002329
RECORD_TITLE: Dothiepin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-00xr-0390000000-232e238fd6438ecaac26
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  57.1478 9519.6 4
  58.065 134234.1 57
  70.065 7954 3
  84.0806 51186.9 22
  85.0887 5605.6 2
  91.0541 460882.9 197
  103.0546 16985.2 7
  115.0542 186098.7 80
  117.0699 1205541.6 515
  123.0263 555889.2 238
  128.0621 16592.6 7
  129.0698 176240.3 75
  135.0262 85187.6 36
  137.0419 5792.6 2
  141.0699 145445.4 62
  142.0777 110210.9 47
  147.0264 510744.9 218
  159.026 9888.7 4
  165.0699 355076.6 152
  173.0421 154014 66
  178.0779 528340 226
  179.0856 234437.1 100
  181.1012 14407.8 6
  189.0695 9127 4
  190.0777 34627 15
  191.0856 378300.7 162
  192.0935 536997.3 230
  197.0421 30535.5 13
  202.0778 318659.7 136
  203.0858 1580671.4 676
  204.0935 111986.8 48
  205.1014 42531.9 18
  208.0341 47854.8 20
  209.0422 425206.8 182
  210.05 607457 260
  211.0575 27465.1 12
  215.0857 63737.1 27
  216.0937 52441.7 22
  217.1015 1277160.2 546
  218.1093 2091388.3 894
  221.0423 1038757.8 444
  222.0501 827832.1 354
  223.0579 2336660.5 999
  224.0653 8463.4 4
  225.0735 369914.4 158
  234.0501 96011 41
  235.058 298770.1 128
  236.0656 374106.4 160
  249.0734 57907.1 25
  251.089 62655.2 27
//