ACCESSION: MSBNK-HBM4EU-HB001133
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 428.2361
MS$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$SPLASH: splash10-001i-9100000000-2ec704a3b66e5bc1086b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.92
  57.0333 C3H5O+ 1 57.0335 -3.66
  72.9839 C3H2Cl+ 1 72.984 -1.31
  79.0542 C6H7+ 1 79.0542 0.07
  81.0699 C6H9+ 1 81.0699 0.24
  84.0808 C5H10N+ 1 84.0808 0.34
  86.9996 C4H4Cl+ 1 86.9996 -0.06
  91.0178 C6H3O+ 1 91.0178 -0.73
  94.0651 C6H8N+ 1 94.0651 -0.73
  96.0808 C6H10N+ 1 96.0808 0.23
  98.9996 C5H4Cl+ 1 98.9996 0.25
  108.984 C6H2Cl+ 1 108.984 0.5
  114.9944 C5H4ClO+ 1 114.9945 -0.98
  142.9891 C6H4ClO2+ 1 142.9894 -2.35
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.054 4495 102
  57.0333 3841.6 87
  72.9839 2482.7 56
  79.0542 14437 327
  81.0699 15721.8 357
  84.0808 43988.1 999
  86.9996 2170.5 49
  91.0178 6830.2 155
  94.0651 1143.5 25
  96.0808 4023.5 91
  98.9996 7736.6 175
  108.984 16352 371
  114.9944 4149.5 94
  142.9891 2067 46
//