MassBank Record: HB002706

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Mefruside; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+

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

ACCESSION: HB002706
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-00lr-9680000000-726b19edf9c4e03f9abd
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  50.0172 0.1 2
  51.0256 0.1 2
  53.0416 0.7 19
  55.0571 1 29
  56.0521 0.1 2
  57.0362 4.3 121
  58.0683 0.2 7
  62.0087 0.2 6
  65.0416 0.2 6
  66.0488 0.2 5
  67.0566 0.1 3
  68.0507 0.1 3
  69.072 2.4 66
  70.0673 0.3 9
  71.0872 0.7 21
  72.082 0.1 2
  72.9861 0.1 3
  73.0897 0.1 3
  74.0161 0.1 4
  77.0404 0.6 18
  78.0335 0.1 2
  79.0561 6.7 186
  80.0512 0.1 2
  80.9955 0 1
  81.022 0.1 2
  81.0716 36 999
  81.976 0.1 2
  82.0673 0.3 8
  83.073 0.1 2
  84.0019 0.1 4
  84.0316 0.1 3
  84.0553 0.1 2
  84.0824 31.9 885
  85.0654 0.1 2
  86.0617 6.2 172
  87.07 0.1 3
  88.9799 0 1
  90.0349 0.1 3
  91.0554 0.1 2
  92.0526 0.1 2
  93.0701 0.1 3
  94.0664 0.4 12
  95.0741 0.6 17
  96.0821 3.9 108
  97.0664 0.7 20
  98.0982 0.5 14
  99.001 0.3 8
  99.0817 14.3 396
  100.1124 0.2 6
  100.9789 0 1
  101.0169 0.3 7
  104.052 0.1 3
  106.03 0.1 4
  107.0139 0.1 3
  108.0817 0.1 2
  108.9848 2.7 75
  110.0974 2.5 70
  111.1053 1.4 38
  112.1128 0.9 24
  112.9796 0.2 7
  114.0113 0.3 9
  114.0918 0.2 6
  114.9954 0.9 25
  116.9568 0.8 23
  119.9677 0.3 9
  122.024 0.1 3
  123.9958 0.2 7
  126.0104 0.2 5
  126.995 0.2 7
  128.027 0.5 13
  128.1079 4.7 130
  129.0696 0.1 1
  129.1157 28.8 800
  130.0406 0.1 1
  131.0951 0.1 1
  135.0807 0.1 2
  136.993 0.1 2
  139.9908 0.4 11
  140.9747 2 55
  142.0062 4.6 127
  142.9903 13.5 375
  143.9673 0.6 16
  144.9516 0.4 11
  153.9937 0 1
  155.0042 0.1 3
  156.022 1.7 47
  156.9503 0 1
  171.9617 0.1 4
  172.9468 2.8 79
  174.9613 0.2 5
  176.9402 0.1 2
  189.9736 10.9 303
  190.9569 0.4 10
  201.9639 0.1 2
  203.9892 9.9 274
  205.9651 0.1 2
  207.9843 1.9 53
  208.9144 0 1
  209.947 0 1
  217.9797 28.4 789
  218.9756 0.2 7
  219.9835 0.1 3
  221.9998 0.1 2
  223.962 0.1 1
  225.9412 0.1 3
  231.9954 0.2 7
  236.9088 0.4 11
  237.9412 0.3 10
  253.9358 35.3 980
  254.9189 0.1 1
  267.9516 11.4 316
  284.9782 10 276
  285.9633 0 1
  296.9785 3.6 101
  310.9939 0.1 1
  337.011 0 1
  342.0188 0 1
//