ACCESSION: MSBNK-HBM4EU-HB001123
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-001i-9200000000-acc6a8f9330e50a2c18c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0697 C5H9+ 1 69.0699 -2.41
  79.0542 C6H7+ 1 79.0542 -0.62
  81.0698 C6H9+ 1 81.0699 -0.46
  84.0808 C5H10N+ 1 84.0808 -0.22
  86.06 C4H8NO+ 1 86.06 -0.28
  91.0178 C6H3O+ 1 91.0178 -0.33
  95.0729 C6H9N+ 1 95.073 -0.7
  96.0809 C6H10N+ 1 96.0808 0.83
  97.0651 C6H9O+ 2 97.0648 2.79
  98.9995 C5H4Cl+ 1 98.9996 -0.81
  99.0805 C6H11O+ 2 99.0804 0.46
  108.984 C6H2Cl+ 1 108.984 0.27
  110.0964 C7H12N+ 1 110.0964 0.13
  114.0107 C5H5ClN+ 1 114.0105 1.52
  114.9949 C5H4ClO+ 1 114.9945 3.57
  116.9557 C4H2ClS+ 1 116.956 -2.53
  128.1071 C7H14NO+ 3 128.107 1.16
  140.9739 C6H2ClO2+ 1 140.9738 0.64
  142.0055 C6H5ClNO+ 3 142.0054 0.59
  142.9894 C6H4ClO2+ 1 142.9894 -0.02
  217.979 ClH11N2O5S2+ 3 217.9792 -1.14
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  69.0697 5127.4 58
  79.0542 22014.5 252
  81.0698 67426.1 771
  84.0808 87271.6 999
  86.06 7751.1 88
  91.0178 5644.3 64
  95.0729 1576.9 18
  96.0809 5880.6 67
  97.0651 1426.6 16
  98.9995 3959.6 45
  99.0805 4378.3 50
  108.984 8514.2 97
  110.0964 2853.7 32
  114.0107 1284.1 14
  114.9949 1944.1 22
  116.9557 1383.5 15
  128.1071 3388.5 38
  140.9739 3535.9 40
  142.0055 8790.1 100
  142.9894 19695.2 225
  217.979 4886.3 55
//