ACCESSION: MSBNK-HBM4EU-HB002377
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-001i-9310000000-03dd3fde2c93a12136c1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0541 1780.6 15
  56.8533 1719.8 14
  57.0334 3057.4 26
  69.0697 4123.5 35
  72.9827 1865.3 16
  79.0541 21226.9 179
  81.0697 116915.7 984
  84.0806 118641.8 999
  86.0598 12616.3 106
  89.0923 1449.9 12
  91.0177 3359.6 28
  95.0726 1312.4 11
  96.0807 9897 83
  97.0646 5061.9 43
  98.9999 1959.3 16
  99.0804 18159.9 153
  108.9842 6522.2 55
  110.0961 5256 44
  112.1124 1696.2 14
  116.9561 3115.1 26
  128.1071 10538.7 89
  129.1148 5595.4 47
  135.5955 1937.7 16
  140.9737 5919.2 50
  142.0053 18942.1 159
  142.9894 49250.3 415
  143.9671 1253 11
  156.0212 3155 27
  172.9463 3740.5 31
  188.9151 5555 47
  188.9335 3268.5 28
  198.9008 2654.4 22
  200.458 3352.3 28
  202.5359 2168.4 18
  202.6181 2186.4 18
  202.6988 2366.8 20
  203.9889 2221.4 19
  212.2242 1388.1 12
  217.9785 49037.1 413
  253.9355 1111.9 9
  273.8043 4251.4 36
  334.8782 1190.1 10
  350.8145 2140.9 18
//