ACCESSION: MSBNK-HBM4EU-HB000613
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-01b9-1390000000-ce928d62ba76d109f7ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0648 C3H8N+ 1 58.0651 -4.94
  73.0107 C3H5S+ 1 73.0106 0.34
  84.0807 C5H10N+ 1 84.0808 -1.18
  91.0542 C7H7+ 1 91.0542 -0.49
  105.0694 C8H9+ 1 105.0699 -4.29
  115.0544 C9H7+ 1 115.0542 1.13
  117.0698 C9H9+ 1 117.0699 -0.49
  123.0262 C7H7S+ 1 123.0263 -0.54
  129.0697 C10H9+ 1 129.0699 -1
  135.0262 C8H7S+ 1 135.0263 -0.74
  141.0698 C11H9+ 1 141.0699 -0.19
  142.0776 C11H10+ 1 142.0777 -0.41
  147.0262 C9H7S+ 1 147.0263 -0.93
  159.0262 C10H7S+ 1 159.0263 -0.33
  165.0702 C13H9+ 1 165.0699 2.21
  173.0418 C11H9S+ 1 173.0419 -0.88
  178.0776 C14H10+ 1 178.0777 -0.52
  179.0854 C14H11+ 1 179.0855 -0.93
  191.0855 C15H11+ 1 191.0855 -0.23
  192.0933 C15H12+ 1 192.0934 -0.46
  202.0777 C16H10+ 1 202.0777 0.06
  203.0854 C16H11+ 1 203.0855 -0.46
  204.0935 C16H12+ 1 204.0934 0.68
  205.1013 C16H13+ 1 205.1012 0.54
  209.0419 C14H9S+ 1 209.0419 -0.07
  210.0497 C14H10S+ 1 210.0498 -0.57
  211.0574 C14H11S+ 1 211.0576 -1.13
  217.1012 C17H13+ 1 217.1012 -0.11
  218.1089 C17H14+ 1 218.109 -0.52
  221.0418 C15H9S+ 1 221.0419 -0.68
  222.0497 C15H10S+ 1 222.0498 -0.52
  223.0575 C15H11S+ 1 223.0576 -0.57
  225.0731 C15H13S+ 1 225.0732 -0.81
  235.0573 C16H11S+ 1 235.0576 -1.08
  236.0653 C16H12S+ 1 236.0654 -0.35
  249.073 C17H13S+ 1 249.0732 -0.99
  251.0888 C17H15S+ 1 251.0889 -0.28
  253.1054 C17H17S+ 1 253.1045 3.19
  296.1468 C19H22NS+ 1 296.1467 0.13
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58.0648 50865.4 242
  73.0107 1158.1 5
  84.0807 7006.7 33
  91.0542 43584.1 208
  105.0694 1217.8 5
  115.0544 2331.6 11
  117.0698 97076.4 463
  123.0262 47637 227
  129.0697 6831.5 32
  135.0262 5579.9 26
  141.0698 8944.3 42
  142.0776 9666.5 46
  147.0262 47582.6 227
  159.0262 1585.4 7
  165.0702 2897.8 13
  173.0418 15280.7 72
  178.0776 9557.7 45
  179.0854 5341.5 25
  191.0855 23538.8 112
  192.0933 20521.9 98
  202.0777 4566.1 21
  203.0854 23036.5 110
  204.0935 5150.7 24
  205.1013 3449.6 16
  209.0419 53127.6 253
  210.0497 11643.4 55
  211.0574 3935.5 18
  217.1012 46525.4 222
  218.1089 209146.7 999
  221.0418 17596.1 84
  222.0497 55313.9 264
  223.0575 190672.3 910
  225.0731 106342 507
  235.0573 2195 10
  236.0653 42894.7 204
  249.073 4533.5 21
  251.0888 60837.4 290
  253.1054 1297.7 6
  296.1468 26518.4 126
//