MassBank Record: HB002704

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Mefruside; ESI-QTOF; MS2; CE: 30eV; R=15000; [M+H]+

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

ACCESSION: HB002704
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-003r-6690000000-ba79421f4d775f138b79
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  53.0414 0.5 5
  55.0572 0.6 7
  56.0512 0.1 1
  57.0361 3.2 36
  58.0684 0.1 1
  62.007 0.1 1
  65.0403 0.2 2
  66.048 0.1 1
  68.0513 0.1 1
  69.0718 2.5 28
  70.0677 0.2 2
  71.0873 1.2 13
  77.0407 0.4 4
  79.0559 4.4 50
  80.0511 0.1 1
  81.0066 0.1 1
  81.0365 0.1 1
  81.0715 44 492
  82.0658 0.2 2
  84.0241 0.1 1
  84.0824 22.4 251
  85.0898 0.1 1
  86.0615 4.2 47
  87.0696 0.1 1
  93.0702 0.1 1
  94.0665 0.3 3
  95.0742 0.3 3
  96.0822 2.7 30
  97.0661 1.5 17
  98.0974 0.4 5
  98.9998 0.1 1
  99.0815 34.1 381
  99.097 0.1 1
  101.1202 0.1 1
  106.03 0.1 1
  107.013 0.1 1
  108.0802 0.1 1
  108.9849 0.7 8
  110.0975 2.8 31
  111.1052 2.8 31
  112.113 1.1 12
  112.9796 0.1 1
  114.0925 0.2 2
  114.9954 0.2 3
  116.9566 0.3 3
  119.0864 0.1 2
  119.9673 0.1 1
  123.9952 0.1 1
  126.0094 0.1 1
  126.9948 0.1 1
  128.0267 0.2 2
  128.1079 10.6 118
  129.0095 0.1 1
  129.1156 89.3 999
  129.9436 0.1 1
  130.9128 0.1 1
  131.9376 0.1 1
  135.0804 0.1 1
  139.99 0.1 1
  140.9748 0.5 5
  142.006 1.4 15
  142.9901 3.8 42
  143.9675 0.2 2
  144.9507 0.1 2
  156.0217 0.6 7
  172.9467 0.7 8
  174.9612 0.1 1
  189.9733 4.3 48
  190.9566 0.2 2
  201.9628 0.1 1
  203.9889 4.8 53
  207.9839 1.1 12
  217.9795 12.1 136
  218.9755 0.1 1
  219.9833 0.1 1
  222.0001 0.1 1
  223.9626 0.1 1
  225.9388 0.1 1
  231.9951 0.3 3
  237.9404 0.7 8
  253.9356 41 459
  267.9514 20.2 226
  282.9635 0.1 1
  284.1012 0.3 3
  284.978 69.6 779
  285.9626 0.1 1
  288.0474 0.3 3
  293.0241 0.1 1
  296.0624 0.1 1
  296.978 15 168
  301.0786 0.1 1
  302.0331 0.1 1
  310.9927 0.1 1
  319.086 0.1 1
  337.0105 0.1 1
  342.0184 0.1 1
  365.0411 2 22
  383.0497 3.1 35
//