MassBank Record: HB002676

Home Search Record Index Data Privacy Imprint

Dothiepin; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB002676
RECORD_TITLE: Dothiepin; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

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

PK$SPLASH: splash10-0g4i-0390000000-a319b1ae985b6e853d71
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  56.052 0.6 1
  58.0676 66.6 74
  58.9972 1.9 2
  65.0406 3.1 3
  70.0669 3 3
  72.0824 1.9 2
  73.0123 1.9 2
  77.0401 1.7 2
  79.0556 1.8 2
  84.0821 9.4 11
  85.0898 1.3 1
  89.0396 0.5 1
  91.0553 114.1 127
  97.0113 0.5 1
  102.0474 1 1
  103.055 5.8 6
  105.0708 3.6 4
  115.0548 150.8 168
  116.0626 5.4 6
  117.0705 287.5 321
  119.0858 1.2 1
  121.0109 3.4 4
  123.0268 126.1 141
  126.0463 0.8 1
  127.0548 4.3 5
  128.0625 19 21
  129.0703 51.9 58
  131.0859 2.2 2
  134.0188 1.5 2
  135.0266 24.4 27
  137.0424 2.5 3
  139.055 1.8 2
  140.0624 0.9 1
  141.0703 59.2 66
  142.0781 37.6 42
  143.0859 1.8 2
  147.0268 194.8 217
  148.0347 0.5 1
  149.0417 1.6 2
  150.0466 2.5 3
  151.0547 3.6 4
  152.0626 7 8
  153.0701 2.1 2
  158.0968 0.6 1
  159.0266 4.4 5
  160.0349 1.3 1
  161.0424 2 2
  163.0547 3.4 4
  164.0624 2.7 3
  165.0704 176.4 197
  166.0782 3 3
  167.0862 2.4 3
  171.0269 2.3 3
  172.0345 1.7 2
  173.0423 51.2 57
  174.0468 0.9 1
  175.0553 1.1 1
  176.0625 7.5 8
  177.0704 4.3 5
  178.0782 295.8 330
  179.0861 94.5 105
  180.0939 0.8 1
  181.1015 5.1 6
  184.0341 2.4 3
  185.0426 1.4 2
  186.128 0.8 1
  187.0545 1.6 2
  188.0625 1.2 1
  189.0703 24.8 28
  190.0782 25.8 29
  191.0861 179.8 201
  192.0939 176.1 197
  193.102 0.9 1
  197.0424 11.7 13
  198.049 0.8 1
  199.0569 1.6 2
  200.0628 7 8
  201.0705 11 12
  202.0783 271.3 303
  203.0862 674.5 753
  204.0939 39.9 45
  205.1017 16.9 19
  206.1099 1.6 2
  207.1176 0.9 1
  208.0347 31.3 35
  209.0426 170.9 191
  210.0505 215.9 241
  211.0583 10.8 12
  213.0706 2.4 3
  214.0788 0.7 1
  215.0862 54.5 61
  216.0941 27.2 30
  217.102 498.3 556
  218.1097 782.1 873
  219.117 1.5 2
  220.1248 0.6 1
  221.0427 510.6 570
  222.0504 316 353
  223.0583 895.2 999
  224.0661 4.9 5
  225.074 186.8 208
  234.0506 45.9 51
  235.0584 113.3 126
  236.0661 135.9 152
  249.0742 21.9 24
  251.0898 53 59
  253.1055 1.9 2
  296.1468 20.8 23
//