ACCESSION: MSBNK-HBM4EU-HB001128
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 8.996 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$SPLASH: splash10-001i-9200000000-b1dd9ece53a0b15275b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.37
  57.0332 C3H5O+ 1 57.0335 -4.59
  69.0697 C5H9+ 1 69.0699 -2.84
  70.0652 C4H8N+ 1 70.0651 1.12
  79.0541 C6H7+ 1 79.0542 -1.31
  81.0698 C6H9+ 1 81.0699 -1.13
  84.0807 C5H10N+ 1 84.0808 -0.81
  86.06 C4H8NO+ 1 86.06 -0.85
  91.0178 C6H3O+ 1 91.0178 -0.6
  96.0806 C6H10N+ 1 96.0808 -1.61
  98.9994 C5H4Cl+ 1 98.9996 -2.03
  108.9838 C6H2Cl+ 1 108.984 -1
  114.9944 C5H4ClO+ 1 114.9945 -0.63
  116.9562 C4H2ClS+ 1 116.956 1.29
  128.1065 C7H14NO+ 1 128.107 -3.61
  140.9738 C6H2ClO2+ 1 140.9738 0.44
  142.0054 C6H5ClNO+ 3 142.0054 0.18
  142.9894 C6H4ClO2+ 1 142.9894 -0.21
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.054 5237.1 76
  57.0332 7572 109
  69.0697 3835.6 55
  70.0652 1301.9 18
  79.0541 16654.3 241
  81.0698 52850.5 767
  84.0807 68768.6 999
  86.06 5457.2 79
  91.0178 5520.2 80
  96.0806 5451.6 79
  98.9994 3494.1 50
  108.9838 9524.4 138
  114.9944 3079.2 44
  116.9562 2074.7 30
  128.1065 1985 28
  140.9738 2963 43
  142.0054 5788.8 84
  142.9894 14381.1 208
//