ACCESSION: MSBNK-HBM4EU-HB000625
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0gb9-0590000000-57e38414242e950d1d8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0649 C4H8N+ 1 70.0651 -2.99
  72.0808 C4H10N+ 1 72.0808 0.68
  84.0806 C5H10N+ 1 84.0808 -1.58
  91.0543 C7H7+ 1 91.0542 0.49
  103.0543 C8H7+ 1 103.0542 0.57
  115.0543 C9H7+ 1 115.0542 0.58
  117.0699 C9H9+ 1 117.0699 0.42
  123.0263 C7H7S+ 1 123.0263 0.27
  128.0621 C10H8+ 1 128.0621 0.57
  129.0699 C10H9+ 1 129.0699 0.45
  135.0265 C8H7S+ 1 135.0263 1.21
  141.07 C11H9+ 1 141.0699 0.68
  142.0776 C11H10+ 1 142.0777 -0.62
  147.0263 C9H7S+ 1 147.0263 0.3
  165.0699 C13H9+ 1 165.0699 0.22
  173.0421 C11H9S+ 1 173.0419 0.8
  178.0778 C14H10+ 1 178.0777 0.49
  179.0856 C14H11+ 1 179.0855 0.33
  189.0701 C15H9+ 1 189.0699 1.02
  190.0778 C15H10+ 1 190.0777 0.31
  191.0856 C15H11+ 1 191.0855 0.33
  192.0934 C15H12+ 1 192.0934 0.42
  197.0425 C13H9S+ 1 197.0419 2.72
  202.0779 C16H10+ 1 202.0777 0.77
  203.0856 C16H11+ 1 203.0855 0.41
  204.0932 C16H12+ 1 204.0934 -0.62
  208.0341 C14H8S+ 1 208.0341 -0.1
  209.0421 C14H9S+ 1 209.0419 0.65
  210.0498 C14H10S+ 1 210.0498 0.23
  215.0857 C17H11+ 1 215.0855 0.65
  216.0936 C17H12+ 1 216.0934 1.16
  217.1013 C17H13+ 1 217.1012 0.61
  218.109 C17H14+ 1 218.109 -0.22
  221.042 C15H9S+ 1 221.0419 0.3
  222.0498 C15H10S+ 1 222.0498 0.25
  223.0576 C15H11S+ 1 223.0576 0.12
  234.05 C16H10S+ 1 234.0498 0.97
  235.0578 C16H11S+ 1 235.0576 0.65
  236.0649 C16H12S+ 1 236.0654 -2.12
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  70.0649 36797.6 12
  72.0808 24458.4 8
  84.0806 80708 27
  91.0543 1155034.6 386
  103.0543 39493.4 13
  115.0543 897033 300
  117.0699 1025220.8 343
  123.0263 346192.3 115
  128.0621 117451.1 39
  129.0699 246146.6 82
  135.0265 81611.5 27
  141.07 274584.9 91
  142.0776 91227.4 30
  147.0263 496621.9 166
  165.0699 883756.3 295
  173.0421 95449.9 31
  178.0778 1896455.2 634
  179.0856 443700.2 148
  189.0701 111103.9 37
  190.0778 148890.8 49
  191.0856 778292.7 260
  192.0934 424992.3 142
  197.0425 31560.6 10
  202.0779 1640941.6 549
  203.0856 2985068 999
  204.0932 76546.7 25
  208.0341 191069.6 63
  209.0421 144608.5 48
  210.0498 780859.3 261
  215.0857 327464.6 109
  216.0936 189460.8 63
  217.1013 2231105.5 746
  218.109 377132.2 126
  221.042 2493024.8 834
  222.0498 669800 224
  223.0576 620498.4 207
  234.05 262739.8 87
  235.0578 676178.2 226
  236.0649 62430 20
//