ACCESSION: MSBNK-HBM4EU-HB001113
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-001i-9120000000-3ab3fe49bc9a3f64ae1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0697 C5H9+ 1 69.0699 -2.73
  71.0854 C5H11+ 1 71.0855 -1.83
  79.0542 C6H7+ 1 79.0542 -0.38
  81.0698 C6H9+ 1 81.0699 -0.64
  84.0807 C5H10N+ 1 84.0808 -0.54
  86.06 C4H8NO+ 1 86.06 -0.36
  96.0808 C6H10N+ 1 96.0808 0.36
  97.0649 C6H9O+ 2 97.0648 0.64
  99.0804 C6H11O+ 2 99.0804 -0.08
  110.0964 C7H12N+ 1 110.0964 -0.38
  111.1042 C7H13N+ 1 111.1043 -0.5
  112.1118 C7H14N+ 1 112.1121 -2.05
  128.107 C7H14NO+ 2 128.107 0.28
  129.1148 C7H15NO+ 2 129.1148 -0.18
  142.9895 C6H4ClO2+ 1 142.9894 0.51
  156.0203 C10H4O2+ 2 156.0206 -2.01
  203.988 C7H7ClNO2S+ 3 203.9881 -0.3
  217.9786 C9H2N2O3S+ 2 217.9781 2.36
  253.9343 C9H2O5S2+ 2 253.9338 1.86
  267.9506 C7H7ClNO4S2+ 3 267.95 2.39
  284.9769 C7H10ClN2O4S2+ 2 284.9765 1.32
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  69.0697 6431.4 43
  71.0854 2752.6 18
  79.0542 8323.5 56
  81.0698 146667.5 999
  84.0807 88176.9 600
  86.06 13475.9 91
  96.0808 4846.3 33
  97.0649 6315.5 43
  99.0804 46338 315
  110.0964 4199.9 28
  111.1042 3106.2 21
  112.1118 2106.4 14
  128.107 14584.2 99
  129.1148 37994.2 258
  142.9895 5047 34
  156.0203 1713.7 11
  203.988 6364.8 43
  217.9786 37232.2 253
  253.9343 22794 155
  267.9506 3173.6 21
  284.9769 2669.2 18
//