ACCESSION: MSBNK-HBM4EU-HB002327
RECORD_TITLE: Dothiepin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-01b9-0390000000-8421e26ece256c822421
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  57.1426 9377.5 3
  57.1493 8635.8 2
  57.1611 13071.1 4
  58.065 204050.5 55
  84.0806 60335.2 16
  85.0888 12799 3
  91.0541 521891.1 140
  103.0542 15747.2 4
  115.0542 86641.4 23
  117.0699 1557134.3 417
  123.0264 757585.2 203
  129.0699 160897.5 43
  135.0263 96473.7 26
  137.0424 15609.3 4
  141.0699 158240.1 42
  142.0778 145310.6 39
  147.0264 760291.1 204
  159.0266 17588.4 5
  165.0699 186074.5 50
  173.042 244337.3 65
  178.0778 299555.1 80
  179.0856 147655 40
  190.0778 10790.1 3
  191.0856 403896.8 108
  192.0935 519449.8 139
  197.0423 20178.8 5
  202.0778 196961.5 53
  203.0858 972992.3 261
  204.0935 124050.9 33
  205.1011 67245.3 18
  209.0422 813749.6 218
  210.05 448905.9 120
  211.0577 54517.1 15
  215.0854 28430.7 8
  216.0942 36708.7 10
  217.1015 1082168.1 290
  218.1094 3727154.5 999
  221.0423 686642.5 184
  222.0502 1043912.6 280
  223.058 3616569.8 969
  225.0734 1128481.7 302
  234.05 55847.7 15
  235.0581 164099.2 44
  236.0657 717156.7 192
  249.0733 102056.9 27
  251.0893 353147.9 95
  296.1468 70152.5 19
//