ACCESSION: MSBNK-HBM4EU-HB002324
RECORD_TITLE: Dothiepin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-01dj-0190000000-d5d9f46bd4b8e0e102a1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.048 7177.1 2
  57.0539 13948.6 5
  57.0557 8805.7 3
  57.0688 12259.5 4
  57.0721 18931.1 6
  57.0779 15226 5
  58.065 325540.1 107
  84.0806 53663.4 18
  91.0542 348031 115
  115.0549 9719.8 3
  117.0699 1098631.2 363
  123.0264 516870.2 171
  129.0698 54483.7 18
  135.0263 56784.3 19
  137.0425 12780.2 4
  141.0699 121499.4 40
  142.0778 114019.5 38
  147.0264 805292.7 266
  159.0271 10634 4
  165.0701 15226 5
  173.0421 205115.3 68
  178.0778 83546.3 28
  179.0857 48907.9 16
  191.0857 323294 107
  192.0935 155547.5 51
  202.0774 24367.7 8
  203.0858 118442.1 39
  204.0936 62708.2 21
  205.1013 52258.8 17
  209.0423 819904.3 271
  210.0501 86860.9 29
  211.0578 46107.9 15
  217.1015 655990 216
  218.1094 3027040.8 999
  221.0423 148757.9 49
  222.0503 786734 260
  223.0581 2897105.1 956
  225.0736 2527188.6 834
  236.0658 611958.7 202
  249.0735 85459.4 28
  251.0894 2149822.5 709
  253.1048 73308.9 24
  273.8044 31196.7 10
  296.1468 2351417.4 776
//