ACCESSION: MSBNK-HBM4EU-HB000615
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-01b9-1390000000-27353695294b135dd2e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.96
  73.0106 C3H5S+ 1 73.0106 -0.29
  84.0808 C5H10N+ 1 84.0808 0.64
  91.0543 C7H7+ 1 91.0542 0.27
  115.0543 C9H7+ 1 115.0542 1.06
  117.0699 C9H9+ 1 117.0699 0.23
  123.0264 C7H7S+ 1 123.0263 0.45
  129.07 C10H9+ 1 129.0699 0.89
  135.0265 C8H7S+ 1 135.0263 1.86
  141.0699 C11H9+ 1 141.0699 0.13
  142.0778 C11H10+ 1 142.0777 0.45
  147.0263 C9H7S+ 1 147.0263 0.32
  165.0699 C13H9+ 1 165.0699 0.37
  173.0419 C11H9S+ 1 173.0419 -0.27
  178.0778 C14H10+ 1 178.0777 0.68
  179.0857 C14H11+ 1 179.0855 1.03
  191.0856 C15H11+ 1 191.0855 0.24
  192.0934 C15H12+ 1 192.0934 0.1
  202.0776 C16H10+ 1 202.0777 -0.32
  203.0856 C16H11+ 1 203.0855 0.6
  204.0934 C16H12+ 1 204.0934 0.31
  205.101 C16H13+ 1 205.1012 -0.65
  209.0421 C14H9S+ 1 209.0419 0.66
  210.0498 C14H10S+ 1 210.0498 0.23
  211.0586 C14H11S+ 1 211.0576 4.58
  217.1013 C17H13+ 1 217.1012 0.59
  218.1091 C17H14+ 1 218.109 0.32
  221.042 C15H9S+ 1 221.0419 0.01
  222.0498 C15H10S+ 1 222.0498 0.16
  223.0577 C15H11S+ 1 223.0576 0.25
  225.0733 C15H13S+ 1 225.0732 0.14
  235.0577 C16H11S+ 1 235.0576 0.42
  236.0655 C16H12S+ 1 236.0654 0.49
  249.0734 C17H13S+ 1 249.0732 0.42
  251.0891 C17H15S+ 1 251.0889 0.75
  296.147 C19H22NS+ 1 296.1467 0.85
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.0649 24439.4 199
  73.0106 1401.7 11
  84.0808 3083.2 25
  91.0543 28300 230
  115.0543 4627.2 37
  117.0699 66005 538
  123.0264 31151.3 254
  129.07 6337.7 51
  135.0265 3327 27
  141.0699 5518.7 45
  142.0778 6021.5 49
  147.0263 25501.7 208
  165.0699 8081.7 65
  173.0419 8900.9 72
  178.0778 13215.4 107
  179.0857 6498.1 53
  191.0856 15631 127
  192.0934 23173.1 189
  202.0776 6730.9 54
  203.0856 43264.6 353
  204.0934 4239.7 34
  205.101 2753.2 22
  209.0421 27593.5 225
  210.0498 17380.5 141
  211.0586 1407.1 11
  217.1013 41264.5 336
  218.1091 122437.4 999
  221.042 26890.6 219
  222.0498 33507.4 273
  223.0577 110097.9 898
  225.0733 31619.3 257
  235.0577 6809.8 55
  236.0655 21965.1 179
  249.0734 3995.2 32
  251.0891 7025.8 57
  296.147 1324.8 10
//