ACCESSION: MSBNK-HBM4EU-HB001125
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 9.006 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$SPLASH: splash10-001i-9200000000-09d20b0261258eab79c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0696 C5H9+ 1 69.0699 -3.29
  79.0542 C6H7+ 1 79.0542 -0.82
  81.0698 C6H9+ 1 81.0699 -0.56
  84.0808 C5H10N+ 1 84.0808 -0.22
  86.06 C4H8NO+ 1 86.06 0.07
  91.0178 C6H3O+ 1 91.0178 -0.58
  95.073 C6H9N+ 1 95.073 0.1
  96.0808 C6H10N+ 1 96.0808 -0.04
  98.9995 C5H4Cl+ 1 98.9996 -0.65
  99.0805 C6H11O+ 2 99.0804 0.77
  108.984 C6H2Cl+ 1 108.984 0.76
  110.0967 C7H12N+ 2 110.0964 2.42
  114.0103 C5H5ClN+ 2 114.0105 -1.55
  114.9946 C5H4ClO+ 1 114.9945 0.45
  116.9562 C4H2ClS+ 1 116.956 1.77
  128.1068 C7H14NO+ 1 128.107 -1.23
  140.9741 C6H2ClO2+ 1 140.9738 2.05
  142.0053 C6H5ClNO+ 2 142.0054 -0.92
  142.9894 C6H4ClO2+ 1 142.9894 -0.02
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0696 3457.3 54
  79.0542 18153.8 288
  81.0698 37848.6 600
  84.0808 62944.4 999
  86.06 4411.6 70
  91.0178 6270.5 99
  95.073 1169 18
  96.0808 5673.6 90
  98.9995 5417.7 85
  99.0805 1938.4 30
  108.984 9963.1 158
  110.0967 1345.9 21
  114.0103 1184.9 18
  114.9946 4310.5 68
  116.9562 1783.9 28
  128.1068 1380.6 21
  140.9741 2750.7 43
  142.0053 3032.5 48
  142.9894 10687.1 169
//