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MassBank Record: MSBNK-HBM4EU-HB000616

Dosulepin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB000616
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 8.117 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1468
MS$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$SPLASH: splash10-01b9-1290000000-f6cd1a588288afb54af9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.35
  73.0105 C3H5S+ 1 73.0106 -2.31
  84.0808 C5H10N+ 1 84.0808 0.41
  85.0888 C5H11N+ 1 85.0886 2.19
  91.0542 C7H7+ 1 91.0542 0.05
  105.0702 C8H9+ 1 105.0699 3.29
  115.0542 C9H7+ 1 115.0542 -0.59
  117.0699 C9H9+ 1 117.0699 0.02
  123.0263 C7H7S+ 1 123.0263 0.04
  129.0698 C10H9+ 1 129.0699 -0.33
  135.0263 C8H7S+ 1 135.0263 -0.25
  137.0416 C8H9S+ 1 137.0419 -2.82
  141.0699 C11H9+ 1 141.0699 0.23
  142.0776 C11H10+ 1 142.0777 -0.53
  147.0263 C9H7S+ 1 147.0263 -0.06
  165.0696 C13H9+ 1 165.0699 -1.58
  173.042 C11H9S+ 1 173.0419 0.16
  178.078 C14H10+ 1 178.0777 1.46
  179.0856 C14H11+ 1 179.0855 0.18
  186.128 C13H16N+ 1 186.1277 1.37
  191.0856 C15H11+ 1 191.0855 0.14
  192.0934 C15H12+ 1 192.0934 0.31
  202.0776 C16H10+ 1 202.0777 -0.54
  203.0857 C16H11+ 1 203.0855 0.82
  204.0937 C16H12+ 1 204.0934 1.88
  205.1019 C16H13+ 1 205.1012 3.36
  209.042 C14H9S+ 1 209.0419 0.48
  210.0504 C14H10S+ 1 210.0498 2.89
  211.0579 C14H11S+ 1 211.0576 1.58
  217.1013 C17H13+ 1 217.1012 0.67
  218.1091 C17H14+ 1 218.109 0.47
  221.0419 C15H9S+ 1 221.0419 -0.27
  222.0499 C15H10S+ 1 222.0498 0.63
  223.0576 C15H11S+ 1 223.0576 0.16
  225.0732 C15H13S+ 1 225.0732 -0.36
  234.0503 C16H10S+ 1 234.0498 2.41
  235.0567 C16H11S+ 1 235.0576 -3.82
  236.0655 C16H12S+ 1 236.0654 0.15
  249.0731 C17H13S+ 1 249.0732 -0.5
  251.089 C17H15S+ 1 251.0889 0.44
  253.1047 C17H17S+ 1 253.1045 0.41
  296.147 C19H22NS+ 1 296.1467 0.76
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  58.0649 485451.4 326
  73.0105 8432.8 5
  84.0808 46480.6 31
  85.0888 9967.9 6
  91.0542 302245.8 203
  105.0702 8037.1 5
  115.0542 8318.5 5
  117.0699 703942.4 473
  123.0263 339939.5 228
  129.0698 39768 26
  135.0263 43085.8 28
  137.0416 6836.7 4
  141.0699 71517.5 48
  142.0776 69760.8 46
  147.0263 439741.5 295
  165.0696 9691.1 6
  173.042 110495.3 74
  178.078 46827 31
  179.0856 34252.5 23
  186.128 8532.3 5
  191.0856 181494.3 121
  192.0934 102439.5 68
  202.0776 12534 8
  203.0857 78519.3 52
  204.0937 35814.2 24
  205.1019 26953.5 18
  209.042 410766.1 276
  210.0504 44444.6 29
  211.0579 22897.5 15
  217.1013 324213.8 217
  218.1091 1486463.4 999
  221.0419 93244.7 62
  222.0499 371296.2 249
  223.0576 1366762.8 918
  225.0732 1028713 691
  234.0503 9878.6 6
  235.0567 10194.4 6
  236.0655 293506 197
  249.0731 39845.4 26
  251.089 855951.1 575
  253.1047 29671.5 19
  296.147 593162.9 398
//

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