MassBank MassBank Search Contents Download

MassBank Record: MSBNK-HBM4EU-HB002331

Dothiepin; LC-ESI-ITFT; MS2; CE: 80%; R=7500; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB002331
RECORD_TITLE: Dothiepin; LC-ESI-ITFT; MS2; CE: 80%; R=7500; [M+H]+
DATE: 2020.02.20
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2000 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
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$NAME: Dothiepin
CH$NAME: 3-(Dibenzo[b,e]thiepin-11(6H)-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=C2CSC2=C1C=CC=C2
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$LINK: COMPTOX DTXSID2022961
CH$LINK: INCHIKEY PHTUQLWOUWZIMZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3155

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Fisher Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 296.1468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0gi0-0490000000-67dd0c77bc4f1dedefe0
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  57.1465 6484.7 3
  57.1694 6673.9 3
  58.065 115947.6 57
  70.065 10104.5 5
  84.0806 40133.2 20
  91.0541 451895.3 222
  103.0543 19614.9 10
  115.0542 338426 166
  117.0698 926956 455
  123.0263 384582 189
  128.0621 29713.3 15
  129.0698 186526.6 92
  135.0262 81912.5 40
  141.0699 154308.5 76
  142.0778 89439 44
  147.0264 391365.8 192
  159.0255 5917 3
  165.0698 504342.7 248
  173.042 103726.9 51
  178.0778 875961.4 430
  179.0855 294363.7 145
  181.1009 14458.9 7
  189.0698 25607.2 13
  190.0777 67883 33
  191.0856 404695.4 199
  192.0935 450424.1 221
  197.0423 36969.2 18
  202.0778 518956.2 255
  203.0858 2034739.3 999
  204.0933 92594.9 45
  205.1011 23902.1 12
  208.0341 93007.9 46
  209.0422 208139.6 102
  210.05 656197.3 322
  211.0577 19205.9 9
  215.0858 111800.8 55
  216.0937 72957.6 36
  217.1014 1573179 772
  218.1093 958970.6 471
  221.0423 1397359.2 686
  222.0501 673635 331
  223.0579 1256020.2 617
  224.065 14009.2 7
  225.0734 117408.5 58
  234.05 123177 60
  235.058 412240.2 202
  236.0657 173099.3 85
  249.073 36228.5 18
  273.8044 20357.6 10
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo