ACCESSION: MSBNK-HBM4EU-HB000643
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140% (nominal)
AC$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 8.178 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1467
MS$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$SPLASH: splash10-0uxr-1690000000-426987846400165f466f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0648 C3H8N+ 1 58.0651 -4.9
  65.0383 C5H5+ 1 65.0386 -3.62
  77.0384 C6H5+ 1 77.0386 -1.8
  79.054 C6H7+ 1 79.0542 -3.11
  89.0385 C7H5+ 1 89.0386 -0.43
  91.0542 C7H7+ 1 91.0542 -0.28
  103.054 C8H7+ 1 103.0542 -2.03
  105.0446 C6H5N2+ 1 105.0447 -0.93
  115.0542 C9H7+ 1 115.0542 -0.46
  116.0621 C9H8+ 1 116.0621 0.67
  117.0698 C9H9+ 1 117.0699 -0.88
  121.0109 C7H5S+ 1 121.0106 2.08
  128.062 C10H8+ 1 128.0621 -0.15
  129.0705 C10H9+ 1 129.0699 4.46
  134.0183 C8H6S+ 1 134.0185 -1.08
  139.0541 C11H7+ 1 139.0542 -0.62
  141.07 C11H9+ 1 141.0699 1.01
  147.0261 C9H7S+ 1 147.0263 -1.01
  151.0539 C12H7+ 1 151.0542 -2.41
  152.062 C12H8+ 1 152.0621 -0.38
  155.0602 C10H7N2+ 1 155.0604 -1.09
  163.0543 C13H7+ 1 163.0542 0.43
  164.0619 C13H8+ 1 164.0621 -1.23
  165.0698 C13H9+ 1 165.0699 -0.37
  169.0653 C12H9O+ 1 169.0648 2.99
  176.0621 C14H8+ 1 176.0621 0.09
  177.07 C14H9+ 1 177.0699 0.71
  178.0777 C14H10+ 1 178.0777 -0.05
  179.085 C14H11+ 1 179.0855 -2.84
  184.0338 C12H8S+ 1 184.0341 -1.94
  189.0699 C15H9+ 1 189.0699 -0.14
  190.0773 C15H10+ 1 190.0777 -1.97
  191.0854 C15H11+ 1 191.0855 -0.91
  200.0622 C16H8+ 1 200.0621 0.57
  201.0699 C16H9+ 1 201.0699 -0.11
  202.0777 C16H10+ 1 202.0777 -0.17
  203.0857 C16H11+ 1 203.0855 0.97
  208.034 C14H8S+ 1 208.0341 -0.48
  213.0701 C17H9+ 1 213.0699 1.14
  214.0768 C17H10+ 1 214.0777 -4.27
  215.0854 C17H11+ 1 215.0855 -0.55
  216.0929 C17H12+ 1 216.0934 -2.16
  217.1002 C17H13+ 1 217.1012 -4.67
  219.0261 C15H7S+ 1 219.0263 -0.72
  220.0343 C15H8S+ 1 220.0341 0.96
  221.0419 C15H9S+ 1 221.0419 -0.41
  229.076 C16H9N2+ 1 229.076 0.04
  233.0417 C16H9S+ 1 233.0419 -0.93
  234.0497 C16H10S+ 1 234.0498 -0.39
  235.0569 C16H11S+ 1 235.0576 -2.85
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  58.0648 286324.2 61
  65.0383 173503.1 37
  77.0384 78164.9 16
  79.054 33934.6 7
  89.0385 36273.2 7
  91.0542 1222501.8 262
  103.054 51862.9 11
  105.0446 118526.2 25
  115.0542 1178150.6 252
  116.0621 56950.4 12
  117.0698 40894 8
  121.0109 71799.9 15
  128.062 314426.8 67
  129.0705 27703.2 5
  134.0183 89837.1 19
  139.0541 85678.3 18
  141.07 143203.4 30
  147.0261 96278.5 20
  151.0539 53633.2 11
  152.062 345451.5 74
  155.0602 66972.8 14
  163.0543 41464.6 8
  164.0619 162489.6 34
  165.0698 1018423.8 218
  169.0653 30081.1 6
  176.0621 349992.7 75
  177.07 267737.7 57
  178.0777 1618966.2 347
  179.085 32271.6 6
  184.0338 34071 7
  189.0699 689794.6 147
  190.0773 171780.2 36
  191.0854 298373.9 63
  200.0622 110832.7 23
  201.0699 277352.5 59
  202.0777 4659933 999
  203.0857 214430.9 45
  208.034 273539.9 58
  213.0701 46067.5 9
  214.0768 36012.5 7
  215.0854 1449365 310
  216.0929 134400.7 28
  217.1002 61765.2 13
  219.0261 30007.7 6
  220.0343 118334.8 25
  221.0419 2276918.2 488
  229.076 59014.3 12
  233.0417 73204.6 15
  234.0497 528834.9 113
  235.0569 42250.1 9
//