MassBank Record: HB002707

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Mefruside; ESI-QTOF; MS2; CE: 45eV; R=15000; [M+H]+

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

ACCESSION: HB002707
RECORD_TITLE: Mefruside; ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$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$SPLASH: splash10-001i-9750000000-4ef4ad475500b3831fda
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  51.0271 0.1 3
  53.0419 0.7 19
  55.0569 1.3 37
  56.0528 0.1 3
  57.0362 4.4 122
  58.0312 0.1 2
  58.0679 0.2 5
  62.0082 0.5 14
  65.041 0.4 11
  66.0483 0.2 7
  68.0507 0.3 7
  69.0719 2.6 72
  70.0673 0.4 11
  71.0877 0.8 21
  72.0818 0.1 2
  72.9847 0.2 7
  73.054 0.1 4
  74.017 0.1 4
  77.0404 1 28
  78.0358 0.1 3
  79.056 8.4 233
  80.0529 0.1 3
  81.0036 0.1 3
  81.0717 30.3 844
  82.0669 0.3 9
  83.0516 0.1 3
  83.0858 0.1 3
  84.0047 0.2 5
  84.0825 35.8 999
  84.9865 0.1 2
  85.0651 0.1 4
  86.0617 5.6 157
  87.0712 0.1 3
  88.9786 0.1 2
  90.0345 0.1 4
  91.0188 0.1 3
  92.0502 0.1 2
  93.0714 0.1 4
  94.0665 0.5 15
  95.0746 0.8 23
  96.0821 4 111
  97.066 0.5 14
  98.0069 0.1 2
  98.0981 0.4 11
  99.0005 0.6 15
  99.0817 9.5 264
  100.0761 0.1 4
  100.9798 0 1
  101.0162 0.4 12
  102.012 0 1
  104.0512 0.1 4
  105.0577 0.1 3
  106.0295 0.2 7
  107.0131 0.1 4
  108.0808 0.2 5
  108.9849 4.8 133
  110.0975 2.2 60
  111.1055 1.1 31
  111.9944 0.2 5
  112.1131 1.2 32
  112.9794 0.4 10
  114.0113 0.5 14
  114.9955 1.8 50
  116.9569 1.4 38
  119.0856 0.2 6
  119.9679 0.6 17
  122.0232 0.1 3
  123.9954 0.4 11
  126.0109 0.2 7
  126.9955 0.2 6
  128.108 3.7 104
  129.1157 15 419
  130.0032 0.1 2
  131.0016 0.1 2
  135.0807 0.1 2
  136.9929 0.1 4
  139.9906 0.9 26
  140.9747 3.1 86
  142.0063 7 195
  142.9903 20.5 571
  143.9679 0.6 18
  144.9515 0.7 19
  146.9658 0.1 4
  153.9971 0.1 2
  155.0075 0 1
  156.0219 2.4 67
  156.9507 0.1 2
  171.9637 0.1 4
  172.9468 4.7 131
  174.9639 0.1 3
  176.9396 0 1
  189.9736 12.2 339
  190.9571 0.3 8
  201.9641 0.1 4
  203.9894 8.7 242
  205.9678 0.1 2
  207.9839 2.1 59
  208.9165 0.1 2
  209.9453 0.1 3
  217.9798 26.5 738
  218.9764 0.3 9
  219.9822 0.1 2
  221.999 0.1 3
  223.9591 0.1 2
  225.9433 0.1 3
  231.9952 0.2 5
  237.9418 0.2 7
  253.9358 21 584
  254.9172 0 1
  267.9516 5.5 152
  284.9783 2.8 77
  296.9783 1 29
  337.0118 0 1
//