ACCESSION: MSBNK-HBM4EU-HB002328
RECORD_TITLE: Dothiepin; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-00xr-0390000000-ab241ea84a3ac6790bef
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  57.1461 7026.4 2
  57.159 9178.6 3
  58.065 158304.7 56
  70.0649 6541.3 2
  84.0807 53390.7 19
  91.0541 456977.2 162
  103.0546 10270.3 4
  115.0542 132393.5 47
  117.0699 1325977.6 470
  123.0263 643514.5 228
  128.0619 6589.2 2
  129.0698 166961.5 59
  135.0262 90897.9 32
  137.0421 6445.4 2
  141.0699 140252.1 50
  142.0777 117900.7 42
  147.0264 579630.7 205
  159.0264 14484.4 5
  165.0699 261639.1 93
  173.042 179657.6 64
  178.0778 379692.1 134
  179.0856 178066.7 63
  181.1021 7139.3 3
  189.0694 8456.5 3
  190.0776 20171 7
  191.0857 365743.6 130
  192.0935 514960 182
  197.0418 23843.6 8
  202.0777 247157.5 88
  203.0858 1263146 447
  204.0935 113082.9 40
  205.1012 54944.9 19
  208.0341 29555.6 10
  209.0422 582296.3 206
  210.05 533207.3 189
  211.0577 40928.7 14
  215.0857 46364.3 16
  216.0938 42045.7 15
  217.1014 1065368 377
  218.1093 2712913.9 961
  221.0423 836621.3 296
  222.0501 876971.8 311
  223.0579 2820724.8 999
  224.0665 5932 2
  225.0734 624533.9 221
  234.0501 71606.9 25
  235.058 213920.9 76
  236.0657 491246.1 174
  249.0734 74312 26
  251.0893 134243.9 48
  296.1468 15970.9 6
//