ACCESSION: MSBNK-HBM4EU-HB001115
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 9.018 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 428.2363
MS$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$SPLASH: splash10-001i-9110000000-e90f5372cb239b5d6e7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0697 C5H9+ 1 69.0699 -3.28
  71.0855 C5H11+ 1 71.0855 -0.44
  79.0541 C6H7+ 1 79.0542 -1.06
  81.0698 C6H9+ 1 81.0699 -1.02
  84.0807 C5H10N+ 1 84.0808 -0.81
  86.06 C4H8NO+ 1 86.06 -0.62
  96.0806 C6H10N+ 1 96.0808 -2.18
  97.0647 C6H9O+ 1 97.0648 -0.86
  99.0804 C6H11O+ 1 99.0804 -0.46
  110.0962 C7H12N+ 1 110.0964 -2.18
  128.107 C7H14NO+ 3 128.107 0.4
  129.1146 C7H15NO+ 1 129.1148 -1.6
  142.9894 C6H4ClO2+ 1 142.9894 -0.34
  156.0208 C10H4O2+ 2 156.0206 1.61
  203.9879 C7H7ClNO2S+ 4 203.9881 -0.75
  217.9785 C9H2N2O3S+ 2 217.9781 1.87
  253.9342 C9H2O5S2+ 2 253.9338 1.68
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  69.0697 5352.4 66
  71.0855 1464.2 18
  79.0541 6905.8 85
  81.0698 81009.4 999
  84.0807 63410.6 781
  86.06 8150.4 100
  96.0806 4621.4 56
  97.0647 2378.8 29
  99.0804 14362.1 177
  110.0962 2889.6 35
  128.107 5303.2 65
  129.1146 6977.9 86
  142.9894 12076.2 148
  156.0208 1242 15
  203.9879 3135.9 38
  217.9785 26698.6 329
  253.9342 3976.1 49
//