ACCESSION: MSBNK-HBM4EU-HB002373
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2020.02.20
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2000 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, 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)

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$INSTRUMENT: LTQ Orbitrap XL Thermo Fisher Scientific
AC$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 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 383.0497
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9340000000-b8520d2aecfd24f99c6d
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  57.0333 3239.5 14
  69.0697 6237.3 27
  73.1065 3792.4 16
  79.054 12887.7 55
  81.0697 233494 999
  84.0806 135134 578
  86.0599 26361.9 113
  96.0807 9326.9 40
  97.0645 8573.2 37
  99.0804 72735.9 311
  110.0966 10110.5 43
  111.1042 4998.6 21
  112.112 4963.8 21
  128.1069 38851.8 166
  129.1147 98768.2 423
  135.985 1856.5 8
  142.0057 1212.5 5
  142.9895 10242 44
  156.0204 3306 14
  188.9291 2599.5 11
  198.7893 4292.8 18
  200.3136 3443.3 15
  203.0752 1345.2 6
  203.1055 2222.9 10
  203.9879 18243.6 78
  212.0904 1672.8 7
  217.9786 101958.9 436
  221.9982 2188.8 9
  237.9393 1488.3 6
  253.9346 69177.5 296
  267.9496 13082.2 56
  268.4248 2384.9 10
  273.8045 5687.7 24
  284.9765 11437.9 49
  296.9771 3679.2 16
  350.5973 2933.2 13
//