ACCESSION: MSBNK-HBM4EU-HB001118
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 9.023 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$SPLASH: splash10-001i-9110000000-a58b9233757e98470841
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.41
  57.0333 C3H5O+ 1 57.0335 -3.76
  69.0698 C5H9+ 1 69.0699 -1.62
  71.049 C4H7O+ 1 71.0491 -2.32
  71.0853 C5H11+ 1 71.0855 -2.77
  79.0542 C6H7+ 1 79.0542 -0.81
  81.0698 C6H9+ 1 81.0699 -0.48
  84.0808 C5H10N+ 1 84.0808 -0.23
  86.06 C4H8NO+ 1 86.06 -0.31
  96.0808 C6H10N+ 1 96.0808 -0.04
  97.0648 C6H9O+ 1 97.0648 0
  99.0804 C6H11O+ 1 99.0804 -0.2
  110.0965 C7H12N+ 1 110.0964 1.09
  112.112 C7H14N+ 1 112.1121 -0.36
  128.1069 C7H14NO+ 2 128.107 -0.7
  129.1148 C7H15NO+ 2 129.1148 -0.11
  142.0052 C6H5ClNO+ 2 142.0054 -1.69
  142.9893 C6H4ClO2+ 1 142.9894 -1.01
  203.9881 C7H7ClNO2S+ 3 203.9881 0.44
  217.9786 C9H2N2O3S+ 2 217.9781 2.44
  253.9345 C6H5ClNO4S2+ 2 253.9343 0.59
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.054 2710.7 21
  57.0333 8617.9 69
  69.0698 5844.9 47
  71.049 1575.9 12
  71.0853 2504.8 20
  79.0542 7487.6 60
  81.0698 123251.2 999
  84.0808 84714.2 686
  86.06 12274.1 99
  96.0808 5831 47
  97.0648 3101.4 25
  99.0804 29680.7 240
  110.0965 3486.8 28
  112.112 1438.5 11
  128.1069 7557.3 61
  129.1148 22698.8 183
  142.0052 2776.9 22
  142.9893 8766.4 71
  203.9881 6567.7 53
  217.9786 40653.7 329
  253.9345 11882.5 96
//