ACCESSION: MSBNK-HBM4EU-HB002378
RECORD_TITLE: Mefruside; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-001i-9410000000-81a7f9abdcbbb46131d9
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.0333 2123.9 19
  68.4516 1442.9 13
  69.0698 4607.1 41
  72.9967 2809.5 25
  79.0541 25261.7 222
  81.0697 99156.7 873
  84.0806 113437.4 999
  86.0599 11623 102
  89.0919 1411.2 12
  91.0176 4443.3 39
  96.0807 9084.6 80
  97.0638 1822.9 16
  99 4144.5 36
  99.0804 10088.6 89
  106.8265 1707.8 15
  108.9841 10916.6 96
  112.1116 1865.7 16
  114.9944 2262.4 20
  116.956 3254.7 29
  122.7736 1447.3 13
  123.7561 1407.5 12
  128.1068 7807 69
  135.5847 1790.8 16
  135.6123 2276.7 20
  135.6476 1677.7 15
  140.9735 6743.9 59
  142.0053 19418.7 171
  142.9894 57014.3 502
  156.021 5382.5 47
  172.9455 2136 19
  188.9072 3098.2 27
  188.941 3286.8 29
  198.9012 4715.6 42
  200.4571 4360.3 38
  202.5672 4427.3 39
  202.6288 2095.9 18
  202.6974 3768.1 33
  202.7774 1737 15
  217.9788 27987.2 246
  228.6048 1496.9 13
  273.8045 6673.9 59
  287.3676 1521.8 13
  335.0855 2077.7 18
  350.8183 4054.3 36
//