ACCESSION: MSBNK-HBM4EU-HB001120
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 9.023 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$SPLASH: splash10-001i-9110000000-6922cc5d3af1d92ac550
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.41
  57.0333 C3H5O+ 1 57.0335 -3.43
  69.0697 C5H9+ 1 69.0699 -3.06
  71.0489 C4H7O+ 1 71.0491 -3.18
  79.0541 C6H7+ 1 79.0542 -1.2
  81.0698 C6H9+ 1 81.0699 -0.76
  84.0807 C5H10N+ 1 84.0808 -0.5
  86.06 C4H8NO+ 1 86.06 -0.58
  96.0807 C6H10N+ 1 96.0808 -0.67
  99.0804 C6H11O+ 1 99.0804 -0.67
  110.0962 C7H12N+ 1 110.0964 -1.82
  112.1121 C7H14N+ 1 112.1121 -0.02
  128.1072 C7H14NO+ 3 128.107 1.56
  129.1148 C7H15NO+ 2 129.1148 0.25
  142.0053 C6H5ClNO+ 2 142.0054 -0.62
  142.9893 C6H4ClO2+ 1 142.9894 -0.69
  203.988 C7H7ClNO2S+ 3 203.9881 -0.08
  217.9785 C9H2N2O3S+ 2 217.9781 2.16
  253.9351 C6H5ClNO4S2+ 2 253.9343 3.06
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.054 1773.1 32
  57.0333 5538.3 100
  69.0697 3986 72
  71.0489 1123.9 20
  79.0541 8246.5 150
  81.0698 54792.5 999
  84.0807 53779.8 980
  86.06 6144.6 112
  96.0807 3389.7 61
  99.0804 8228.1 150
  110.0962 2143.4 39
  112.1121 1103.2 20
  128.1072 2619.4 47
  129.1148 3261 59
  142.0053 4111.2 74
  142.9893 11616.3 211
  203.988 1693.8 30
  217.9785 18285.7 333
  253.9351 1524.4 27
//