ACCESSION: MSBNK-HBM4EU-HB002376
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-001i-9320000000-ef38099f8bd6e56db42f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.8508 1195.7 11
  69.0697 2601.1 25
  72.9995 1160.7 11
  79.054 15297.1 146
  81.0697 104559.4 999
  84.0806 89680.9 857
  86.0599 11517.6 110
  96.0807 8203.7 78
  97.065 5083.6 49
  99.0804 17651.3 169
  108.9841 2777.5 27
  110.0964 3962.3 38
  112.112 1533.8 15
  128.1069 9773.7 93
  129.1148 8718.3 83
  135.5678 1288.5 12
  135.5777 2372.1 23
  135.6579 1836.5 18
  140.9734 2650.8 25
  142.0054 10743.9 103
  142.9893 32916.4 314
  156.0213 3867.9 37
  172.9459 1698.5 16
  188.9368 3016.6 29
  198.9014 4332.8 41
  200.4566 3529.9 34
  202.5236 1226.3 12
  202.6002 1480.7 14
  202.6777 1226.2 12
  202.6947 1803.6 17
  202.7623 1406.3 13
  203.9882 3701.5 35
  217.9786 55174.1 527
  253.9343 5535.3 53
  268.5945 1510.8 14
  273.8039 4848.9 46
  350.8164 2123.6 20
//