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MassBank Record: MSBNK-HBM4EU-HB000648

Dosulepin; LC-ESI-ITFT; MS2; CE: 145%; R=15000; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB000648
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 145%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 145% (nominal)
AC$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$SPLASH: splash10-0uxr-1690000000-58e388fceef8af657da8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.77
  65.0384 C5H5+ 1 65.0386 -2.8
  68.9791 C3HS+ 1 68.9793 -3.94
  77.0385 C6H5+ 1 77.0386 -0.86
  79.0542 C6H7+ 1 79.0542 -0.55
  89.0386 C7H5+ 1 89.0386 0.16
  91.0542 C7H7+ 1 91.0542 -0.27
  102.0463 C8H6+ 1 102.0464 -1.21
  103.054 C8H7+ 1 103.0542 -2.46
  105.0445 C6H5N2+ 1 105.0447 -1.86
  115.0542 C9H7+ 1 115.0542 -0.36
  116.0623 C9H8+ 1 116.0621 2.22
  117.07 C9H9+ 1 117.0699 1.3
  121.0105 C7H5S+ 1 121.0106 -1.09
  128.0621 C10H8+ 1 128.0621 0.15
  134.0185 C8H6S+ 1 134.0185 0.13
  139.0541 C11H7+ 1 139.0542 -1.24
  141.0699 C11H9+ 1 141.0699 0.16
  147.0263 C9H7S+ 1 147.0263 0.07
  151.0541 C12H7+ 1 151.0542 -0.72
  152.062 C12H8+ 1 152.0621 -0.19
  155.0605 C10H7N2+ 1 155.0604 0.57
  163.0548 C13H7+ 1 163.0542 3.26
  164.0621 C13H8+ 1 164.0621 0.18
  165.0698 C13H9+ 1 165.0699 -0.19
  169.065 C12H9O+ 1 169.0648 1.24
  171.0263 C11H7S+ 1 171.0263 0.1
  176.062 C14H8+ 1 176.0621 -0.24
  177.0697 C14H9+ 1 177.0699 -0.83
  178.0777 C14H10+ 1 178.0777 -0.22
  189.0698 C15H9+ 1 189.0699 -0.33
  190.0777 C15H10+ 1 190.0777 0.24
  191.0854 C15H11+ 1 191.0855 -0.87
  200.0621 C16H8+ 1 200.0621 0.09
  201.0698 C16H9+ 1 201.0699 -0.43
  202.0776 C16H10+ 1 202.0777 -0.49
  203.0853 C16H11+ 1 203.0855 -1.08
  208.034 C14H8S+ 1 208.0341 -0.55
  209.0424 C14H9S+ 1 209.0419 2.02
  213.0694 C17H9+ 1 213.0699 -2.4
  215.0854 C17H11+ 1 215.0855 -0.72
  216.0931 C17H12+ 1 216.0934 -1.19
  217.1015 C17H13+ 1 217.1012 1.43
  219.0267 C15H7S+ 1 219.0263 1.86
  220.0342 C15H8S+ 1 220.0341 0.41
  221.0418 C15H9S+ 1 221.0419 -0.47
  233.0421 C16H9S+ 1 233.0419 0.8
  234.0497 C16H10S+ 1 234.0498 -0.1
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  58.0649 218135.8 53
  65.0384 181656.7 44
  68.9791 25775.9 6
  77.0385 97450.8 23
  79.0542 44150.6 10
  89.0386 42659.9 10
  91.0542 1011111.9 246
  102.0463 34249.1 8
  103.054 35372.6 8
  105.0445 115583.2 28
  115.0542 1034496.9 252
  116.0623 52146.4 12
  117.07 31842.5 7
  121.0105 41097.7 10
  128.0621 328391.6 79
  134.0185 54413.9 13
  139.0541 92144.3 22
  141.0699 139036.8 33
  147.0263 83202.4 20
  151.0541 51570.5 12
  152.062 366880.9 89
  155.0605 77572.7 18
  163.0548 48817.8 11
  164.0621 180760.8 44
  165.0698 891865.6 217
  169.065 46556.6 11
  171.0263 36338.5 8
  176.062 383453.3 93
  177.0697 269777.8 65
  178.0777 1179560.5 287
  189.0698 787424.9 191
  190.0777 168584.3 41
  191.0854 209390.3 51
  200.0621 178628.2 43
  201.0698 377438.6 91
  202.0776 4100881.8 999
  203.0853 122098 29
  208.034 207052.6 50
  209.0424 29210.7 7
  213.0694 80286.3 19
  215.0854 1252825 305
  216.0931 102852.4 25
  217.1015 37194.5 9
  219.0267 42307.5 10
  220.0342 156822.2 38
  221.0418 1906600.5 464
  233.0421 78502.9 19
  234.0497 439327.1 107
//

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