ACCESSION: MSBNK-HBM4EU-HB000633
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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$NAME: Dosulepin
CH$NAME: Dothiepin
CH$NAME: 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₁NS
CH$EXACT_MASS: 295.1395
CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31
CH$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: PUBCHEM CID:3155
CH$LINK: INCHIKEY PHTUQLWOUWZIMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3043

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.175 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1468
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0v4i-1590000000-070f892a6f657ab7c6b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -4.6
  65.0383 C5H5+ 1 65.0386 -4.6
  77.0385 C6H5+ 1 77.0386 -1.6
  79.054 C6H7+ 1 79.0542 -3.4
  84.0807 C5H10N+ 1 84.0808 -0.57
  91.0542 C7H7+ 1 91.0542 -0.5
  103.0541 C8H7+ 1 103.0542 -1.08
  105.0445 C6H5N2+ 1 105.0447 -1.72
  115.0542 C9H7+ 1 115.0542 -0.45
  116.062 C9H8+ 1 116.0621 -0.69
  117.0698 C9H9+ 1 117.0699 -0.4
  121.0111 C7H5S+ 1 121.0106 3.87
  123.0262 C7H7S+ 1 123.0263 -0.92
  128.0619 C10H8+ 1 128.0621 -0.85
  129.0698 C10H9+ 1 129.0699 -0.85
  134.0186 C8H6S+ 1 134.0185 0.72
  135.0262 C8H7S+ 1 135.0263 -0.53
  141.0699 C11H9+ 1 141.0699 0.03
  142.0777 C11H10+ 1 142.0777 0.25
  147.0263 C9H7S+ 1 147.0263 0.04
  152.062 C12H8+ 1 152.0621 -0.62
  155.0606 C10H7N2+ 1 155.0604 1.24
  165.0698 C13H9+ 1 165.0699 -0.16
  166.0775 C13H10+ 1 166.0777 -1.35
  171.0267 C11H7S+ 1 171.0263 2.23
  173.0411 C11H9S+ 1 173.0419 -4.73
  176.0612 C14H8+ 1 176.0621 -4.59
  177.0696 C14H9+ 1 177.0699 -1.44
  178.0777 C14H10+ 1 178.0777 -0.13
  179.0855 C14H11+ 1 179.0855 -0.1
  189.0699 C15H9+ 1 189.0699 -0.01
  190.0777 C15H10+ 1 190.0777 0
  191.0855 C15H11+ 1 191.0855 -0.38
  192.0934 C15H12+ 1 192.0934 0.03
  197.0417 C13H9S+ 1 197.0419 -1.23
  201.0705 C16H9+ 1 201.0699 3.25
  202.0777 C16H10+ 1 202.0777 0.08
  203.0855 C16H11+ 1 203.0855 -0.28
  205.1018 C16H13+ 1 205.1012 3.17
  208.034 C14H8S+ 1 208.0341 -0.51
  209.0421 C14H9S+ 1 209.0419 0.68
  210.0497 C14H10S+ 1 210.0498 -0.4
  215.0855 C17H11+ 1 215.0855 -0.27
  216.0935 C17H12+ 1 216.0934 0.73
  217.1012 C17H13+ 1 217.1012 -0.11
  221.0419 C15H9S+ 1 221.0419 -0.28
  222.0498 C15H10S+ 1 222.0498 0.07
  223.0573 C15H11S+ 1 223.0576 -1.15
  234.0497 C16H10S+ 1 234.0498 -0.34
  235.0575 C16H11S+ 1 235.0576 -0.59
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  58.0649 498092.4 112
  65.0383 46924 10
  77.0385 48058.1 10
  79.054 58552.3 13
  84.0807 42692.5 9
  91.0542 1484742.4 334
  103.0541 67487.3 15
  105.0445 68725.5 15
  115.0542 1189984.9 267
  116.062 65756.6 14
  117.0698 461439.2 103
  121.0111 54303.3 12
  123.0262 104736.9 23
  128.0619 246997.3 55
  129.0698 174263.4 39
  134.0186 29273.5 6
  135.0262 29015.8 6
  141.0699 312609.1 70
  142.0777 37604.1 8
  147.0263 362059.3 81
  152.062 50983.5 11
  155.0606 72367.6 16
  165.0698 1170979 263
  166.0775 31379.2 7
  171.0267 31455.7 7
  173.0411 31923.9 7
  176.0612 34513.2 7
  177.0696 53006.3 11
  178.0777 2435120.5 548
  179.0855 249226.5 56
  189.0699 276244.1 62
  190.0777 176025.8 39
  191.0855 875913 197
  192.0934 102513.3 23
  197.0417 49283.6 11
  201.0705 48724.4 10
  202.0777 4438920.5 999
  203.0855 1814077.8 408
  205.1018 23412.1 5
  208.034 310209.9 69
  209.0421 147400.8 33
  210.0497 350941.7 78
  215.0855 885922.8 199
  216.0935 371321.2 83
  217.1012 989247.8 222
  221.0419 3216614.5 723
  222.0498 222424 50
  223.0573 99324.5 22
  234.0497 601696.8 135
  235.0575 448026.6 100
//