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MassBank Record: MSBNK-HBM4EU-HB000647

Dosulepin; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB000647
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 8.177 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1469
MS$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$SPLASH: splash10-004i-0190000000-7c69e28506fdb678763f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.02
  117.07 C9H9+ 1 117.0699 0.72
  123.0264 C7H7S+ 1 123.0263 0.6
  141.07 C11H9+ 1 141.0699 0.7
  142.0778 C11H10+ 1 142.0777 0.9
  147.0263 C9H7S+ 1 147.0263 0.18
  173.0419 C11H9S+ 1 173.0419 0.01
  191.0856 C15H11+ 1 191.0855 0.48
  192.0933 C15H12+ 1 192.0934 -0.38
  209.042 C14H9S+ 1 209.0419 0.35
  210.0493 C14H10S+ 1 210.0498 -2.4
  211.058 C14H11S+ 1 211.0576 1.67
  217.1013 C17H13+ 1 217.1012 0.58
  218.1091 C17H14+ 1 218.109 0.46
  221.0419 C15H9S+ 1 221.0419 -0.13
  222.0499 C15H10S+ 1 222.0498 0.51
  223.0578 C15H11S+ 1 223.0576 0.73
  225.0732 C15H13S+ 1 225.0732 -0.26
  236.0655 C16H12S+ 1 236.0654 0.32
  249.0741 C17H13S+ 1 249.0732 3.45
  251.089 C17H15S+ 1 251.0889 0.35
  253.1045 C17H17S+ 1 253.1045 -0.29
  265.1044 C18H17S+ 1 265.1045 -0.48
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  91.0542 359657.3 17
  117.07 276942.9 13
  123.0264 200644.4 9
  141.07 164179.9 7
  142.0778 81358.5 3
  147.0263 4243137.5 205
  173.0419 264169.5 12
  191.0856 558455 27
  192.0933 107214.4 5
  209.042 1373498.1 66
  210.0493 49492.1 2
  211.058 72429.3 3
  217.1013 711841.2 34
  218.1091 2285641.2 110
  221.0419 52441.6 2
  222.0499 772531.2 37
  223.0578 5500739 266
  225.0732 20600136 999
  236.0655 527034.8 25
  249.0741 51537.9 2
  251.089 9941072 482
  253.1045 1006722.2 48
  265.1044 100513.5 4
//

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