ACCESSION: MSBNK-HBM4EU-HB002107
RECORD_TITLE: Dothiepin; LC-ESI-QFT; MS2; CE: 65%; R=17500; [M+H]+
DATE: 2020.02.20
AUTHORS: Jean-Philippe Antignac, Yann Guitoon, LABERCA, Oniris, INRAE, UMR 1329, 44307, Nantes, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by LABERCA, Oniris, INRAE, UMR 1329, 44307, Nantes, France
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin EL, 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$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD 1.9 um 2.1 x 100 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 2.4 min, 75/25 at 4.5 min, 30/70 at 11 min, 0/100 at 14 min, 0/100 at 16.5 min, 95/5 at 19 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% acetic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 296.1468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01b9-1590000000-20e6dfda31cdfbb44014
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.066 35082499.2 402
  91.0548 48394638 554
  115.0546 30493054 349
  117.0702 50124958.8 574
  123.0265 19755941.5 226
  147.0264 24669173.1 283
  165.07 28281153.3 324
  178.0777 43012997.8 493
  179.0856 14596642.7 167
  191.0857 20688920.8 237
  192.0935 20320038.1 233
  202.0777 27743399.3 318
  203.0857 87226936 999
  210.0498 29981206.3 343
  217.1012 59267562.8 679
  218.1091 37238923.5 426
  221.0422 60804501.5 696
  222.0499 29532859.9 338
  223.0577 54854316 628
  235.0579 15211243.7 174
//