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MassBank Record: MSBNK-HBM4EU-HB000635

Dosulepin; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB000635
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120% (nominal)
AC$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 8.175 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$SPLASH: splash10-0v4i-1590000000-1d540be469573a43a61e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -4.4
  65.0384 C5H5+ 1 65.0386 -2.37
  70.0649 C4H8N+ 1 70.0651 -3.35
  77.0384 C6H5+ 1 77.0386 -2.39
  79.0542 C6H7+ 1 79.0542 -0.6
  84.0806 C5H10N+ 1 84.0808 -2.48
  91.0542 C7H7+ 1 91.0542 -0.75
  103.0542 C8H7+ 1 103.0542 -0.27
  105.0445 C6H5N2+ 1 105.0447 -1.72
  115.0542 C9H7+ 1 115.0542 -0.65
  116.0619 C9H8+ 1 116.0621 -0.89
  117.0698 C9H9+ 1 117.0699 -0.86
  121.0109 C7H5S+ 1 121.0106 2.23
  123.0259 C7H7S+ 1 123.0263 -2.96
  128.0619 C10H8+ 1 128.0621 -1.44
  129.0698 C10H9+ 1 129.0699 -0.97
  134.0182 C8H6S+ 1 134.0185 -2.13
  135.0261 C8H7S+ 1 135.0263 -1.1
  141.0697 C11H9+ 1 141.0699 -1.05
  147.0261 C9H7S+ 1 147.0263 -1.51
  152.062 C12H8+ 1 152.0621 -0.32
  155.0603 C10H7N2+ 1 155.0604 -0.43
  165.0698 C13H9+ 1 165.0699 -0.53
  166.0778 C13H10+ 1 166.0777 0.31
  173.0415 C11H9S+ 1 173.0419 -2.61
  176.0619 C14H8+ 1 176.0621 -0.69
  177.07 C14H9+ 1 177.0699 0.45
  178.0776 C14H10+ 1 178.0777 -0.3
  179.0854 C14H11+ 1 179.0855 -0.7
  189.0699 C15H9+ 1 189.0699 0.15
  190.0776 C15H10+ 1 190.0777 -0.72
  191.0854 C15H11+ 1 191.0855 -0.54
  192.093 C15H12+ 1 192.0934 -1.96
  201.07 C16H9+ 1 201.0699 0.82
  202.0776 C16H10+ 1 202.0777 -0.37
  203.0854 C16H11+ 1 203.0855 -0.51
  208.034 C14H8S+ 1 208.0341 -0.58
  209.042 C14H9S+ 1 209.0419 0.31
  210.0498 C14H10S+ 1 210.0498 0.03
  215.0854 C17H11+ 1 215.0855 -0.55
  216.0932 C17H12+ 1 216.0934 -0.89
  217.1011 C17H13+ 1 217.1012 -0.46
  221.0418 C15H9S+ 1 221.0419 -0.56
  222.0501 C15H10S+ 1 222.0498 1.51
  223.0571 C15H11S+ 1 223.0576 -2.39
  234.0496 C16H10S+ 1 234.0498 -0.86
  235.0572 C16H11S+ 1 235.0576 -1.56
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.0649 361576.8 85
  65.0384 37914 8
  70.0649 39355.1 9
  77.0384 54468.7 12
  79.0542 47186.1 11
  84.0806 34776.8 8
  91.0542 1308186.5 308
  103.0542 76153.2 17
  105.0445 74939.4 17
  115.0542 1088392.2 256
  116.0619 63821.8 15
  117.0698 145223.7 34
  121.0109 49571.6 11
  123.0259 42852.5 10
  128.0619 243353.2 57
  129.0698 85730.3 20
  134.0182 37697.3 8
  135.0261 33748 7
  141.0697 236068.8 55
  147.0261 235532.8 55
  152.062 101226 23
  155.0603 60036.6 14
  165.0698 987338.8 233
  166.0778 32078.3 7
  173.0415 23508.8 5
  176.0619 70146.4 16
  177.07 80348.3 18
  178.0776 1965398.9 464
  179.0854 115972.3 27
  189.0699 425403.2 100
  190.0776 173041.8 40
  191.0854 528260.1 124
  192.093 38426.5 9
  201.07 84634.9 19
  202.0776 4231059 999
  203.0854 809207.9 191
  208.034 237109.1 55
  209.042 100297.9 23
  210.0498 168418.7 39
  215.0854 1040508.9 245
  216.0932 281415.7 66
  217.1011 383546.9 90
  221.0418 2714600.2 640
  222.0501 63791.8 15
  223.0571 39000.4 9
  234.0496 536574.1 126
  235.0572 210764.4 49
//

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