MassBank Record: HB002701

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Mefruside; ESI-QTOF; MS2; CE: 15eV; R=15000; [M+H]+

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

ACCESSION: HB002701
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 15eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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$NAME: Mefruside
CH$NAME: 4-Chloro-N1-methyl-N1-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H19ClN2O5S2
CH$EXACT_MASS: 382.0424
CH$SMILES: CN(CC1(C)CCCO1)S(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)
CH$LINK: CAS 7195-27-9
CH$LINK: COMPTOX DTXSID0048844
CH$LINK: INCHIKEY SMNOERSLNYGGOU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4047

AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 383.0497
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-1229000000-2af6b336aad8737bbd33
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.036 0.5 1
  69.0725 0.5 1
  71.087 0.3 1
  79.0558 1 2
  81.0716 17.2 39
  84.0824 2.7 6
  86.0616 0.6 1
  96.0814 0.6 1
  97.0661 3.4 8
  99.0817 34 77
  110.0976 0.6 1
  111.1051 1 2
  112.1122 0.3 1
  128.1079 19.9 45
  129.1156 82.5 186
  142.99 0.4 1
  189.9739 0.2 1
  203.9887 0.4 1
  217.9793 0.8 2
  237.9405 0.6 1
  253.9356 4.1 9
  267.9515 2.9 7
  284.1023 0.4 1
  284.9781 124.3 281
  288.0478 1 2
  296.9782 14.6 33
  314.9887 1.2 3
  352.0095 5.9 13
  365.041 12.7 29
  383.0497 442.2 999
//