MassBank Record: HB002705

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Mefruside; ESI-QTOF; MS2; CE: 35eV; R=15000; [M+H]+

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

ACCESSION: HB002705
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$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$SPLASH: splash10-0fai-8690000000-437da5e83309fd45bdd3
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  51.0253 0.1 2
  53.0416 0.7 14
  55.057 0.8 15
  56.0526 0.1 2
  57.0363 3.9 75
  57.0482 0.1 2
  58.0672 0.2 4
  62.0072 0.1 3
  65.0414 0.2 4
  66.0493 0.1 2
  68.0511 0.1 1
  69.072 2.9 56
  70.0671 0.4 8
  70.0719 0.1 2
  71.0879 0.8 15
  72.9851 0.1 2
  73.0912 0.2 3
  74.0185 0 1
  77.0405 0.5 10
  79.0561 5.5 105
  80.0493 0.1 1
  81.0158 0.1 1
  81.0458 0.1 2
  81.0716 37 709
  82.0665 0.3 6
  82.9842 0 1
  83.087 0.1 2
  84.0136 0.1 2
  84.0261 0.1 2
  84.0825 27.5 527
  85.0909 0.1 2
  86.0616 5.9 113
  87.069 0.1 2
  88.9786 0.1 1
  91.0555 0 1
  93.0701 0.1 1
  94.0662 0.3 6
  95.0744 0.4 7
  96.0819 3.7 72
  97.0662 1.1 20
  97.0711 0.1 1
  98.0069 0.1 1
  98.0978 0.5 9
  99.0009 0.2 3
  99.0816 22.4 430
  99.9964 0 1
  100.1133 0.2 4
  101.0164 0.1 2
  102.012 0.1 1
  104.0494 0 1
  105.0566 0.1 1
  106.0295 0.1 1
  107.0862 0.1 2
  108.0813 0.1 2
  108.9846 1.1 21
  110.0974 2.6 50
  111.1053 2 38
  112.113 1.3 26
  112.9796 0.2 4
  114.0111 0.2 4
  114.9954 0.5 10
  116.9565 0.4 7
  119.0868 0.2 3
  119.9679 0.2 4
  122.0247 0.1 1
  123.9953 0.2 3
  126.9947 0.1 2
  128.1078 7.1 136
  129.1156 52.1 999
  129.9366 0.1 1
  130.9029 0.1 1
  135.0805 0.1 2
  136.994 0.1 1
  139.9914 0.3 5
  140.9746 0.9 18
  142.0064 2.8 54
  142.9904 7.2 137
  143.9676 0.2 4
  144.9512 0.2 4
  146.9674 0 1
  155.0009 0 1
  156.0218 0.9 18
  156.9514 0 1
  171.963 0.1 1
  172.9469 1.3 25
  174.9622 0.1 2
  176.9388 0 1
  189.9735 8.4 161
  190.9574 0.3 5
  201.9608 0.1 1
  203.9893 8.1 155
  205.9672 0.1 1
  207.9841 1.7 32
  208.9127 0.1 1
  209.9435 0 1
  217.9797 19.4 372
  218.9759 0.2 4
  219.9834 0.1 1
  221.9987 0.2 3
  223.9616 0.1 1
  225.939 0.2 3
  231.9947 0.3 5
  237.9414 0.4 8
  253.9358 43.1 827
  254.9171 0.1 1
  267.9515 16.7 320
  284.0984 0.1 2
  284.9782 29.4 564
  285.9598 0.1 2
  288.0479 0.1 1
  296.0648 0.1 1
  296.9783 7.4 142
  297.9647 0 1
  301.0777 0.1 1
  310.9905 0.1 2
  319.0881 0 1
  342.0181 0 1
  383.0497 0.2 4
//