ACCESSION: MSBNK-HBM4EU-HB000611
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 8.351 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$SPLASH: splash10-0g02-1290000000-2cf50ed0375acd7c158e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -4.74
  73.0105 C3H5S+ 1 73.0106 -2.48
  84.0807 C5H10N+ 1 84.0808 -0.81
  91.0542 C7H7+ 1 91.0542 -0.15
  105.0699 C8H9+ 1 105.0699 0.21
  117.0698 C9H9+ 1 117.0699 -0.36
  123.0262 C7H7S+ 1 123.0263 -0.48
  129.0698 C10H9+ 1 129.0699 -0.52
  135.0263 C8H7S+ 1 135.0263 -0.29
  137.0418 C8H9S+ 1 137.0419 -1.41
  141.0698 C11H9+ 1 141.0699 -0.3
  142.0776 C11H10+ 1 142.0777 -0.73
  147.0262 C9H7S+ 1 147.0263 -0.41
  159.0261 C10H7S+ 1 159.0263 -1.29
  173.0419 C11H9S+ 1 173.0419 -0.44
  178.0777 C14H10+ 1 178.0777 0.08
  179.0853 C14H11+ 1 179.0855 -1.01
  186.1277 C13H16N+ 1 186.1277 -0.36
  191.0855 C15H11+ 1 191.0855 0.01
  192.0933 C15H12+ 1 192.0934 -0.14
  203.0855 C16H11+ 1 203.0855 -0.16
  204.0933 C16H12+ 1 204.0934 -0.44
  205.1013 C16H13+ 1 205.1012 0.62
  209.0419 C14H9S+ 1 209.0419 -0.22
  210.0496 C14H10S+ 1 210.0498 -0.71
  211.0578 C14H11S+ 1 211.0576 0.97
  217.1012 C17H13+ 1 217.1012 0.17
  218.109 C17H14+ 1 218.109 -0.1
  221.0419 C15H9S+ 1 221.0419 -0.06
  222.0497 C15H10S+ 1 222.0498 -0.11
  223.0575 C15H11S+ 1 223.0576 -0.23
  225.0731 C15H13S+ 1 225.0732 -0.54
  236.0653 C16H12S+ 1 236.0654 -0.35
  249.0735 C17H13S+ 1 249.0732 0.91
  251.0888 C17H15S+ 1 251.0889 -0.28
  253.1046 C17H17S+ 1 253.1045 0.11
  265.1046 C18H17S+ 1 265.1045 0.37
  296.1467 C19H22NS+ 1 296.1467 -0.18
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  58.0649 86676.7 367
  73.0105 1202.6 5
  84.0807 5925.5 25
  91.0542 33955.6 144
  105.0699 806.8 3
  117.0698 81098.8 344
  123.0262 37613.5 159
  129.0698 3991.1 16
  135.0263 3742.3 15
  137.0418 931.9 3
  141.0698 9284.4 39
  142.0776 7509.7 31
  147.0262 54297.4 230
  159.0261 1196.5 5
  173.0419 14233.1 60
  178.0777 4254.3 18
  179.0853 3352.4 14
  186.1277 892.6 3
  191.0855 21218.5 90
  192.0933 7293.3 30
  203.0855 5429.4 23
  204.0933 2793.5 11
  205.1013 3530.6 14
  209.0419 45727.3 194
  210.0496 2749.1 11
  211.0578 1597.6 6
  217.1012 35105.8 148
  218.109 164570 698
  221.0419 3917.6 16
  222.0497 42408.7 179
  223.0575 150860 640
  225.0731 173215.9 735
  236.0653 30333.5 128
  249.0735 4490.4 19
  251.0888 185596.2 787
  253.1046 5927.7 25
  265.1046 977.3 4
  296.1467 235379.2 999
//