ACCESSION: MSBNK-HBM4EU-HB002703
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$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$SPLASH: splash10-003r-5791000000-a45b3391c76b73bf6055
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  53.0417 0.2 2
  55.0577 0.4 3
  57.0363 2.2 16
  58.0674 0.1 1
  65.0406 0.1 1
  66.0495 0.1 1
  69.072 1.9 14
  70.0674 0.2 2
  71.0874 1.1 8
  73.0903 0.1 1
  77.0401 0.3 2
  79.0559 3.1 23
  81.0095 0.1 1
  81.0716 40.7 297
  82.0667 0.1 1
  83.0863 0.2 1
  84.0825 14.2 104
  85.0658 0.1 1
  86.0617 2.8 20
  87.0689 0.1 1
  93.0718 0.1 1
  94.0663 0.1 1
  95.0738 0.2 1
  96.082 2.3 17
  97.066 2.6 19
  98.0971 0.4 3
  99.0816 44.1 322
  100.0772 0.2 1
  101.1211 0.1 1
  108.9852 0.4 3
  110.0973 3 22
  111.1051 3.2 23
  112.113 1 8
  113.0606 0.1 1
  114.0921 0.1 1
  114.9944 0.1 1
  116.9561 0.1 1
  119.086 0.2 2
  126.0896 0.1 1
  128.0261 0.1 1
  128.1079 19.8 145
  129.0153 0.1 1
  129.0388 0.1 1
  129.1156 136.8 999
  130.0468 0.1 1
  131.0019 0.1 1
  131.9328 0.1 1
  135.0805 0.2 1
  139.9901 0.1 1
  140.9738 0.4 3
  142.0064 0.6 4
  142.9904 1.9 14
  143.9658 0.1 1
  156.0214 0.2 1
  172.9466 0.4 3
  189.9737 1.4 11
  190.9579 0.1 1
  203.989 2.4 17
  207.984 0.7 5
  217.9796 5.4 39
  218.977 0.1 1
  219.9809 0.1 1
  221.9988 0.1 1
  225.9382 0.1 1
  231.9966 0.1 1
  237.9409 0.9 7
  250.0377 0.1 1
  253.9356 25.8 188
  267.9515 15.2 111
  284.1023 0.5 4
  284.9782 128.8 941
  285.0172 0.9 6
  285.9595 0.1 1
  288.0475 0.7 5
  293.0285 0.1 1
  296.0639 0.1 1
  296.9782 20.5 150
  301.0775 0.1 1
  302.0352 0.1 1
  310.9928 0.1 1
  314.9878 0.1 1
  342.0223 0.1 1
  352.0088 2.1 15
  353.0366 0.1 1
  365.0412 6.5 47
  383.0497 28.6 209
//