ACCESSION: MSBNK-Eawag-EQ314302
RECORD_TITLE: Rufinamide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3143

CH$NAME: Rufinamide
CH$NAME: 1-(2,6-difluorobenzyl)triazole-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈F₂N₄O
CH$EXACT_MASS: 238.06662
CH$SMILES: O=C(c1nnn(c1)Cc2c(F)cccc2F)N
CH$IUPAC: InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)
CH$LINK: CAS 106308-44-5
CH$LINK: KEGG D05775
CH$LINK: PUBCHEM CID:129228
CH$LINK: INCHIKEY POGQSBRIGCQNEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 114471
CH$LINK: COMPTOX DTXSID1046506

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 239.074
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0739
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-0900000000-781e2b7783abce7a674e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0135 C3H2F+ 1 57.0135 0.09
  68.0131 C3H2NO+ 1 68.0131 -0.15
  101.0196 C5H3F2+ 1 101.0197 -1.12
  127.0355 C7H5F2+ 1 127.0354 0.61
  136.0557 C8H7FN+ 2 136.0557 0.12
  139.0355 C8H5F2+ 1 139.0354 0.77
  141.0147 C7H3F2O+ 1 141.0146 0.44
  141.0511 C8H7F2+ 1 141.051 0.55
  142.0464 C7H6F2N+ 1 142.0463 0.55
  144.062 C7H8F2N+ 1 144.0619 0.75
  148.0558 C9H7FN+ 2 148.0557 0.72
  156.062 C8H8F2N+ 1 156.0619 0.69
  163.0668 C9H8FN2+ 1 163.0666 1.15
  164.0509 C9H7FNO+ 2 164.0506 1.59
  166.0464 C9H6F2N+ 1 166.0463 0.71
  167.0542 C9H7F2N+ 1 167.0541 0.68
  168.062 C9H8F2N+ 1 168.0619 0.52
  183.073 C9H9F2N2+ 1 183.0728 1.09
  191.0615 C10H8FN2O+ 1 191.0615 0.01
  194.0412 C10H6F2NO+ 1 194.0412 0.17
  211.0678 C10H9F2N2O+ 1 211.0677 0.49
  222.0475 C10H6F2N3O+ 1 222.0473 0.79
  239.074 C10H9F2N4O+ 1 239.0739 0.57
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0135 687008.8 1
  68.0131 1345251.6 2
  101.0196 734766.1 1
  127.0355 588870299 999
  136.0557 2769404.1 4
  139.0355 1729098.8 2
  141.0147 731988.6 1
  141.0511 4318481.9 7
  142.0464 5745724.9 9
  144.062 6856843.2 11
  148.0558 7609397.5 12
  156.062 6166782.1 10
  163.0668 3840863.2 6
  164.0509 611457.5 1
  166.0464 13046317.8 22
  167.0542 17131301.6 29
  168.062 12720676.5 21
  183.073 4826226.8 8
  191.0615 1943409.2 3
  194.0412 2059617.8 3
  211.0678 3797597.5 6
  222.0475 15016155.7 25
  239.074 9270264.6 15
//