ACCESSION: MSBNK-Eawag-EQ314303
RECORD_TITLE: Rufinamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-004i-0900000000-bca7363efb0d671e2fb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0135 C3H2F+ 1 57.0135 -0.43
  68.0131 C3H2NO+ 1 68.0131 0.88
  101.0197 C5H3F2+ 1 101.0197 -0.62
  107.0291 C7H4F+ 2 107.0292 -0.14
  109.0449 C7H6F+ 2 109.0448 0.78
  121.0449 C8H6F+ 2 121.0448 0.62
  127.0355 C7H5F2+ 1 127.0354 0.76
  136.0557 C8H7FN+ 2 136.0557 0.12
  139.0354 C8H5F2+ 1 139.0354 0.34
  140.0308 C7H4F2N+ 1 140.0306 1.34
  141.0512 C8H7F2+ 1 141.051 1.04
  142.0464 C7H6F2N+ 1 142.0463 0.83
  144.062 C7H8F2N+ 1 144.0619 0.68
  146.0402 C9H5FN+ 2 146.0401 1
  148.0558 C9H7FN+ 2 148.0557 0.72
  154.0464 C8H6F2N+ 1 154.0463 0.7
  156.062 C8H8F2N+ 1 156.0619 0.76
  163.0667 C9H8FN2+ 1 163.0666 0.47
  164.0507 C9H7FNO+ 2 164.0506 0.37
  166.0464 C9H6F2N+ 1 166.0463 0.89
  167.0542 C9H7F2N+ 1 167.0541 0.5
  168.0621 C9H8F2N+ 1 168.0619 1.18
  191.0616 C10H8FN2O+ 1 191.0615 0.64
  194.0415 C10H6F2NO+ 1 194.0412 1.41
  222.0477 C10H6F2N3O+ 1 222.0473 1.56
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.0135 883438.2 1
  68.0131 1200374.4 1
  101.0197 1673962.8 2
  107.0291 1396657.7 1
  109.0449 990770.9 1
  121.0449 899303.2 1
  127.0355 701903156.9 999
  136.0557 5025113.3 7
  139.0354 4309700.7 6
  140.0308 1469442.2 2
  141.0512 2816854.5 4
  142.0464 7102670.6 10
  144.062 784256.3 1
  146.0402 2049850.4 2
  148.0558 8697363 12
  154.0464 775445 1
  156.062 4378363.8 6
  163.0667 1695842.6 2
  164.0507 986112.7 1
  166.0464 12578782 17
  167.0542 7071107.7 10
  168.0621 2684316 3
  191.0616 724876.8 1
  194.0415 811402.9 1
  222.0477 2169274.9 3
//