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MassBank Record: MSBNK-HBM4EU-HB000658

Dosulepin; LC-ESI-ITFT; MS2; CE: 175%; R=15000; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB000658
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 175%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 175% (nominal)
AC$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 8.160 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$SPLASH: splash10-0uxr-1980000000-85bcb4f16135aed01ea9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0648 C3H8N+ 1 58.0651 -4.79
  65.0383 C5H5+ 1 65.0386 -3.49
  68.9791 C3HS+ 1 68.9793 -3.24
  77.0385 C6H5+ 1 77.0386 -1.43
  89.0386 C7H5+ 1 89.0386 -0.13
  91.0542 C7H7+ 1 91.0542 0.23
  102.0464 C8H6+ 1 102.0464 -0.5
  105.0448 C6H5N2+ 1 105.0447 1.19
  115.0542 C9H7+ 1 115.0542 0.01
  121.011 C7H5S+ 1 121.0106 2.62
  126.0465 C10H6+ 1 126.0464 0.95
  128.062 C10H8+ 1 128.0621 -0.61
  139.0543 C11H7+ 1 139.0542 0.44
  141.0694 C11H9+ 1 141.0699 -3.44
  150.0464 C12H6+ 1 150.0464 -0.14
  151.0542 C12H7+ 1 151.0542 -0.13
  152.0621 C12H8+ 1 152.0621 0.28
  155.0601 C10H7N2+ 1 155.0604 -2.02
  163.0544 C13H7+ 1 163.0542 0.8
  164.0621 C13H8+ 1 164.0621 0.24
  165.07 C13H9+ 1 165.0699 0.52
  169.0648 C12H9O+ 1 169.0648 0.1
  175.0539 C14H7+ 1 175.0542 -1.6
  176.062 C14H8+ 1 176.0621 -0.12
  177.0698 C14H9+ 1 177.0699 -0.19
  178.0778 C14H10+ 1 178.0777 0.33
  179.0605 C12H7N2+ 1 179.0604 0.96
  187.0542 C15H7+ 1 187.0542 -0.13
  188.0622 C15H8+ 1 188.0621 0.85
  189.0699 C15H9+ 1 189.0699 0.29
  190.0774 C15H10+ 1 190.0777 -1.47
  195.0266 C13H7S+ 1 195.0263 1.78
  200.0621 C16H8+ 1 200.0621 0.21
  201.07 C16H9+ 1 201.0699 0.38
  202.0778 C16H10+ 1 202.0777 0.24
  208.0342 C14H8S+ 1 208.0341 0.18
  213.0699 C17H9+ 1 213.0699 -0.04
  214.0772 C17H10+ 1 214.0777 -2.38
  215.0855 C17H11+ 1 215.0855 -0.29
  219.0264 C15H7S+ 1 219.0263 0.26
  219.0802 C16H11O+ 2 219.0804 -1.3
  220.0342 C15H8S+ 1 220.0341 0.14
  221.0421 C15H9S+ 1 221.0419 0.5
  232.0343 C16H8S+ 1 232.0341 0.87
  234.0499 C16H10S+ 1 234.0498 0.45
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  58.0648 65968 54
  65.0383 178587.7 147
  68.9791 31988.8 26
  77.0385 92991 76
  89.0386 82503.3 68
  91.0542 326847.3 269
  102.0464 43223.3 35
  105.0448 98895.4 81
  115.0542 513831.5 424
  121.011 23048.9 19
  126.0465 30560.8 25
  128.062 146477.6 120
  139.0543 115026.5 94
  141.0694 28829.3 23
  150.0464 61121.3 50
  151.0542 155716.4 128
  152.0621 399442.3 329
  155.0601 35147.7 29
  163.0544 173141.1 142
  164.0621 131542.4 108
  165.07 328855.3 271
  169.0648 86656.4 71
  175.0539 35110.4 28
  176.062 651791.1 538
  177.0698 125297.9 103
  178.0778 256673.8 211
  179.0605 99594.6 82
  187.0542 69654 57
  188.0622 78634.1 64
  189.0699 649628.2 536
  190.0774 38365.3 31
  195.0266 33914.4 28
  200.0621 661737 546
  201.07 502232.5 414
  202.0778 1209858.1 999
  208.0342 66943.8 55
  213.0699 189547.6 156
  214.0772 33689.4 27
  215.0855 637032.1 526
  219.0264 123463.7 101
  219.0802 78584 64
  220.0342 78460.4 64
  221.0421 421122.8 347
  232.0343 69493.1 57
  234.0499 73244.6 60
//

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