ACCESSION: MSBNK-HBM4EU-HB001108
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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-1-N-methyl-1-N-[(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: CC1(CCCO1)CN(C)S(=O)(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N
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$LINK: CHEBI 31809
CH$LINK: KEGG D01877
CH$LINK: PUBCHEM CID:4047
CH$LINK: INCHIKEY SMNOERSLNYGGOU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3907

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.032 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 428.2364
MS$FOCUSED_ION: PRECURSOR_M/Z 383.0497
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-003r-9620000000-1d3117562f9a4ade1d59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0333 C3H5O+ 1 57.0335 -3.61
  69.0698 C5H9+ 1 69.0699 -1.48
  71.0854 C5H11+ 1 71.0855 -2.33
  79.0541 C6H7+ 1 79.0542 -1.1
  81.0698 C6H9+ 1 81.0699 -0.59
  84.0807 C5H10N+ 1 84.0808 -0.63
  86.06 C4H8NO+ 1 86.06 -0.63
  97.0646 C6H9O+ 1 97.0648 -2.19
  99.0804 C6H11O+ 1 99.0804 -0.27
  128.107 C7H14NO+ 2 128.107 -0.3
  129.1148 C7H15NO+ 2 129.1148 -0.41
  253.9345 C6H5ClNO4S2+ 2 253.9343 0.88
  267.9486 C13HClN2OS+ 2 267.9493 -2.61
  284.9766 C7H10ClN2O4S2+ 2 284.9765 0.24
  296.9767 C8H10ClN2O4S2+ 2 296.9765 0.75
  365.0408 C13H18ClN2O4S2+ 1 365.0391 4.67
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0333 1823.5 18
  69.0698 2603.5 26
  71.0854 1575.4 16
  79.0541 4097 41
  81.0698 72198.1 737
  84.0807 18996.4 194
  86.06 6652.3 67
  97.0646 4178.4 42
  99.0804 45958 469
  128.107 19439.1 198
  129.1148 97773.8 999
  253.9345 1635.1 16
  267.9486 1419.1 14
  284.9766 31925.8 326
  296.9767 5193 53
  365.0408 1326.2 13
//