ACCESSION: MSBNK-HBM4EU-HB002702
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-003r-4797000000-3eddfae1117ba9ddd0f9
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  53.0412 0.1 1
  55.0573 0.2 1
  57.0362 1.2 8
  69.0719 1.3 9
  71.0879 0.5 4
  77.0399 0.3 2
  79.0559 1.7 11
  81.0715 29.8 193
  83.0864 0.1 1
  84.0824 6 39
  85.0654 0.1 1
  86.0615 1.5 10
  96.082 1.1 7
  97.0661 3.6 23
  98.0982 0.1 1
  99.0817 47.5 307
  100.1127 0.1 1
  108.9855 0.3 2
  110.0974 1.9 12
  111.1052 1.9 13
  112.1128 0.5 3
  113.0601 0.1 1
  114.0923 0.1 1
  119.0863 0.3 2
  128.1079 24.5 159
  129.0607 0.1 1
  129.1156 137 886
  130.0269 0.1 1
  131.0554 0.1 1
  140.9747 0.2 1
  142.0056 0.3 2
  142.9902 0.7 5
  156.0215 0.1 1
  172.9449 0.1 1
  189.9733 0.5 3
  203.9893 0.9 6
  207.9845 0.3 2
  217.9796 1.9 12
  237.941 0.8 5
  253.9357 10.3 67
  267.9513 7.6 49
  268.9828 0.1 1
  284.1003 0.6 4
  284.9782 154.4 999
  288.0473 1.2 8
  296.0658 0.1 1
  296.9782 20 129
  301.077 0.1 1
  302.0331 0.2 1
  302.9891 0.1 1
  314.9888 0.8 5
  319.0915 0.2 1
  337.0112 0.1 1
  342.0202 0.2 1
  352.0095 4.6 30
  365.041 11.9 77
  383.0497 136.3 882
//