MassBank Record: HB002679

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Dothiepin; ESI-QTOF; MS2; CE: 50eV; R=15000; [M+H]+

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

ACCESSION: HB002679
RECORD_TITLE: Dothiepin; ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-0v4i-0490000000-10e7256c01837cbe1e29
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  51.0255 0.7 1
  56.0523 0.7 1
  58.0675 41.8 52
  58.9971 1.7 2
  63.0248 0.5 1
  65.0406 7.1 9
  68.981 0.8 1
  70.067 3.4 4
  72.0822 1.2 2
  73.0124 1.1 1
  77.0401 4.4 5
  79.0557 3.6 4
  84.0821 6.2 8
  85.0898 0.6 1
  89.0397 1.3 2
  91.0553 120.6 149
  97.0114 0.8 1
  98.0155 0.5 1
  102.0472 1.4 2
  103.0551 8.1 10
  105.0704 2.5 3
  113.0391 0.4 1
  114.0473 0.6 1
  115.0549 227 280
  116.0627 8.9 11
  117.0705 152.6 188
  119.0863 0.6 1
  121.0111 5.7 7
  123.0268 58.8 72
  126.0468 1.3 2
  127.0549 10.7 13
  128.0626 36.1 45
  129.0703 46.7 58
  131.0867 0.9 1
  134.0188 3.4 4
  135.0267 18 22
  137.0421 1 1
  139.0546 4.4 5
  140.0627 2 2
  141.0703 67.3 83
  142.078 19.9 25
  143.0863 0.5 1
  147.0268 121.7 150
  148.0346 0.7 1
  149.0409 1.4 2
  150.0467 4.6 6
  151.0546 7.1 9
  152.0625 16 20
  153.0704 2.2 3
  158.0185 0.8 1
  159.0271 2.3 3
  160.0346 1.8 2
  161.0411 1.1 1
  162.0467 0.7 1
  163.0546 6.2 8
  164.0625 6.8 8
  165.0705 261.6 323
  166.0783 6.6 8
  167.086 1.8 2
  170.097 0.5 1
  171.0268 5.3 7
  172.0347 2.2 3
  173.0424 25.8 32
  174.0474 1.4 2
  175.0547 2.1 3
  176.0626 16.2 20
  177.0706 10.2 13
  178.0782 518.4 640
  179.0861 106.3 131
  180.0931 0.5 1
  181.1015 3.5 4
  184.0347 4.6 6
  185.0419 1.4 2
  186.048 0.6 1
  187.0547 3.4 4
  188.0623 2.1 3
  189.0704 57.1 70
  190.0783 45 55
  191.0862 201.7 249
  192.0939 117.1 145
  193.1024 0.6 1
  197.0426 13.9 17
  198.0478 1.1 1
  199.0553 1.4 2
  200.0626 14.9 18
  201.0705 23.2 29
  202.0784 627.5 774
  203.0862 809.6 999
  204.0939 25.5 31
  205.1018 7.2 9
  206.11 1.1 1
  208.0347 59.4 73
  209.0426 63.5 78
  210.0505 202.6 250
  211.0579 4.3 5
  213.0704 4.6 6
  214.0779 1.2 2
  215.0862 124.6 154
  216.094 47.2 58
  217.102 508.4 627
  218.1098 197.8 244
  219.1177 0.7 1
  221.0428 771.1 952
  222.0505 195.9 242
  223.0583 289.7 357
  224.066 5 6
  225.074 26.3 32
  234.0506 81.3 100
  235.0584 152.2 188
  236.0662 38.1 47
  296.1468 0.2 0
//