ACCESSION: MSBNK-HBM4EU-HB002709
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-001l-9830000000-23000713b6db0809c07a
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  50.0195 0.1 2
  51.0264 0.1 5
  53.0415 0.9 27
  55.0568 1.2 38
  56.0523 0.1 5
  57.0361 3.8 119
  58.0678 0.3 9
  62.0082 0.3 9
  65.041 0.3 11
  66.0486 0.2 6
  67.0556 0.1 5
  68.0518 0.2 6
  69.072 2.1 64
  70.0676 0.4 12
  71.0876 0.5 16
  72.0829 0.1 3
  72.9858 0.3 10
  74.0172 0.2 6
  77.0406 1 31
  78.0345 0.1 2
  79.0559 7.8 242
  80.0513 0.1 4
  81.0716 23.1 719
  81.9964 0 1
  82.0661 0.4 13
  83.05 0.1 4
  83.8297 0.3 10
  84.0048 0.1 5
  84.0824 32.1 999
  84.9843 0.1 2
  85.0665 0.2 5
  86.0615 4.7 148
  87.0006 0.2 6
  88.979 0 1
  90.0351 0.2 7
  91.0188 0.1 4
  92.052 0.1 2
  93.071 0.2 6
  94.0665 0.9 27
  95.0739 0.8 26
  96.082 3.8 119
  97.0656 0.4 14
  98.0053 0.1 2
  98.0978 0.3 10
  99.0005 0.7 21
  99.0817 6.4 200
  99.9956 0.1 3
  100.1126 0.1 3
  101.0166 0.5 15
  104.0505 0.1 3
  105.0589 0.1 2
  106.03 0.3 11
  107.0127 0.3 8
  108.0812 0.2 5
  108.9849 7.5 234
  110.0973 1.8 55
  110.9999 0.1 3
  111.1053 0.5 15
  112.1131 0.9 27
  112.9796 0.7 22
  114.0116 0.8 25
  114.9954 2.2 69
  116.9569 1.5 48
  118.9722 0.3 8
  119.9681 0.7 20
  122.025 0.1 3
  123.9956 0.8 25
  126.0118 0.3 10
  126.995 0.2 5
  128.0271 0.8 24
  128.1082 2.2 68
  128.9748 0.1 2
  129.1157 7.3 227
  130.0011 0 1
  130.9718 0.1 2
  135.08 0 1
  136.9951 0.1 3
  139.9906 1.2 38
  140.9746 4.5 141
  142.0063 7.7 238
  142.9903 24.9 776
  143.9674 0.8 26
  144.952 0.7 21
  146.967 0.1 3
  153.9984 0 1
  155.0068 0.1 2
  156.022 2.2 68
  156.9514 0.1 3
  171.962 0.2 7
  172.9467 4.7 147
  174.962 0.1 5
  189.9735 8.8 274
  190.9566 0.2 6
  201.9601 0.1 4
  203.9892 5.6 175
  205.9641 0.1 2
  207.984 1.4 43
  209.9447 0 1
  217.9797 19 593
  218.9757 0.2 6
  219.9806 0.1 3
  221.9987 0.1 2
  223.9614 0.1 2
  225.9409 0.1 3
  231.9957 0.1 2
  237.9405 0.1 4
  253.9356 7.8 243
  267.9516 1.5 48
  284.9789 0.5 15
  296.9779 0.3 11
//