MassBank Record: MSBNK-HBM4EU-HB001996
ACCESSION: MSBNK-HBM4EU-HB001996
RECORD_TITLE: Mefruside; LC-ESI-QFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2020.02.20
AUTHORS: Annelaure Damont, Kathleen Rousseau, Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
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)
COMMENT: Flow Injection
CH$NAME: Mefruside
CH$NAME: 4-Chloro-N1-methyl-N1-[(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: CN(CC1(C)CCCO1)S(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O
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$LINK: COMPTOX
DTXSID0048844
CH$LINK: INCHIKEY
SMNOERSLNYGGOU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:4047
AC$INSTRUMENT: Orbitrap Fusion Tribrid Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5
AC$CHROMATOGRAPHY: FLOW_RATE 100 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 383.0497
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-9100000000-9c1945a4bcea33e89926
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
80.2096 645.6 14
80.2989 648.1 14
81.07 21249.3 467
84.081 45471.4 999
86.0605 2447.9 54
91.0184 6465 142
92.4089 643.1 14
96.0813 3944.3 87
99.0002 6113.6 134
108.9846 3021.4 66
114.995 2734.6 60
140.9744 1929.9 42
142.006 1773.3 39
142.9899 8544.6 188
//