ACCESSION: MSBNK-HBM4EU-HB001111
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 9.018 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$SPLASH: splash10-003r-9410000000-9a09703cd4f634c78c3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0697 C5H9+ 1 69.0699 -2.95
  79.0541 C6H7+ 1 79.0542 -1.73
  81.0698 C6H9+ 1 81.0699 -1.11
  84.0807 C5H10N+ 1 84.0808 -0.72
  86.06 C4H8NO+ 1 86.06 -0.36
  96.0808 C6H10N+ 1 96.0808 -0.2
  97.0647 C6H9O+ 1 97.0648 -0.46
  99.0804 C6H11O+ 1 99.0804 -0.46
  110.0963 C7H12N+ 1 110.0964 -0.73
  111.1044 C7H13N+ 2 111.1043 1.42
  112.1121 C7H14N+ 1 112.1121 -0.14
  128.1069 C7H14NO+ 2 128.107 -0.43
  129.1147 C7H15NO+ 2 129.1148 -0.66
  203.9879 C7H7ClNO2S+ 4 203.9881 -0.68
  217.9784 C9H2N2O3S+ 2 217.9781 1.73
  237.9396 C6H5ClNO3S2+ 2 237.9394 1
  253.9343 C9H2O5S2+ 2 253.9338 1.8
  267.9499 C7H7ClNO4S2+ 3 267.95 -0.12
  284.9764 C7H10ClN2O4S2+ 2 284.9765 -0.39
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0697 1492.2 18
  79.0541 1550.5 19
  81.0698 78479.4 999
  84.0807 29520.3 375
  86.06 5417.4 68
  96.0808 1390.5 17
  97.0647 4156.8 52
  99.0804 27883.1 354
  110.0963 1759.9 22
  111.1044 1133.9 14
  112.1121 1396.1 17
  128.1069 16106.8 205
  129.1147 49497.8 630
  203.9879 1214.3 15
  217.9784 5818.4 74
  237.9396 1200.4 15
  253.9343 10481.5 133
  267.9499 2433.9 30
  284.9764 5308.5 67
//