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MassBank Record: MSBNK-HBM4EU-HB000609

Dosulepin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB000609
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 30%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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 8.113 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1466
MS$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$SPLASH: splash10-002b-0090000000-bc65e7d54f936d577bc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.33
  117.0699 C9H9+ 1 117.0699 0.06
  123.0264 C7H7S+ 1 123.0263 0.44
  141.0696 C11H9+ 1 141.0699 -1.86
  142.0776 C11H10+ 1 142.0777 -0.99
  147.0263 C9H7S+ 1 147.0263 -0.04
  173.0421 C11H9S+ 1 173.0419 1.12
  191.0854 C15H11+ 1 191.0855 -0.62
  192.0937 C15H12+ 1 192.0934 1.92
  209.042 C14H9S+ 1 209.0419 0.13
  217.1012 C17H13+ 1 217.1012 0.3
  218.109 C17H14+ 1 218.109 0.09
  221.041 C15H9S+ 1 221.0419 -4.51
  222.0499 C15H10S+ 1 222.0498 0.4
  223.0577 C15H11S+ 1 223.0576 0.41
  225.0732 C15H13S+ 1 225.0732 -0.39
  236.0654 C16H12S+ 1 236.0654 0.04
  251.0889 C17H15S+ 1 251.0889 0.13
  253.1044 C17H17S+ 1 253.1045 -0.45
  265.1045 C18H17S+ 1 265.1045 -0.26
  296.1468 C19H22NS+ 1 296.1467 0.18
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91.0543 237914.1 9
  117.0699 214337.2 8
  123.0264 109915.4 4
  141.0696 79123.7 3
  142.0776 67110.7 2
  147.0263 2741082 110
  173.0421 157919.6 6
  191.0854 333985.7 13
  192.0937 28041.2 1
  209.042 825134.9 33
  217.1012 448896.6 18
  218.109 1388395.2 56
  221.041 42991.6 1
  222.0499 414598.4 16
  223.0577 3501818.5 141
  225.0732 19062736 770
  236.0654 285503.3 11
  251.0889 7961974 321
  253.1044 985521.4 39
  265.1045 135606 5
  296.1468 24716404 999
//

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