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MassBank Record: MSBNK-HBM4EU-HB001130

Mefruside; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB001130
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 8.996 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$SPLASH: splash10-001i-9200000000-cc60fe6e4747482dc62a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.51
  57.0333 C3H5O+ 1 57.0335 -4.19
  69.0697 C5H9+ 1 69.0699 -2.39
  70.065 C4H8N+ 1 70.0651 -1.27
  79.0542 C6H7+ 1 79.0542 -0.82
  81.0698 C6H9+ 1 81.0699 -0.75
  84.0807 C5H10N+ 1 84.0808 -0.54
  86.06 C4H8NO+ 1 86.06 -0.85
  91.0178 C6H3O+ 1 91.0178 -0.1
  96.0808 C6H10N+ 1 96.0808 -0.03
  98.9995 C5H4Cl+ 1 98.9996 -0.87
  108.984 C6H2Cl+ 1 108.984 -0.02
  114.9945 C5H4ClO+ 1 114.9945 0.03
  116.956 C4H2ClS+ 1 116.956 -0.54
  128.1068 C7H14NO+ 1 128.107 -1.59
  140.9734 C6H2ClO2+ 1 140.9738 -2.38
  142.0056 C6H5ClNO+ 3 142.0054 0.93
  142.9894 C6H4ClO2+ 1 142.9894 -0.32
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.054 6127.3 95
  57.0333 6268.8 97
  69.0697 2845.3 44
  70.065 1089.4 17
  79.0542 19068.5 297
  81.0698 35567 555
  84.0807 63957 999
  86.06 3534.5 55
  91.0178 6874.4 107
  96.0808 6550.5 102
  98.9995 7506.1 117
  108.984 13165.1 205
  114.9945 6402.7 100
  116.956 1093.5 17
  128.1068 1508 23
  140.9734 2116.6 33
  142.0056 3854.5 60
  142.9894 9466.2 147
//

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