ACCESSION: MSBNK-Eawag-EQ314304
RECORD_TITLE: Rufinamide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-004i-0900000000-669fadc72a03a956a9eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0135 C3H2F+ 1 57.0135 -0.61
  68.0131 C3H2NO+ 1 68.0131 0.59
  101.0198 C5H3F2+ 1 101.0197 0.27
  107.0292 C7H4F+ 2 107.0292 0.61
  109.0448 C7H6F+ 2 109.0448 0.23
  121.0449 C8H6F+ 2 121.0448 0.62
  127.0355 C7H5F2+ 1 127.0354 0.61
  136.0557 C8H7FN+ 2 136.0557 0.27
  139.0355 C8H5F2+ 1 139.0354 0.63
  140.0307 C7H4F2N+ 1 140.0306 0.77
  141.0512 C8H7F2+ 1 141.051 1.18
  142.0464 C7H6F2N+ 1 142.0463 0.62
  146.0403 C9H5FN+ 2 146.0401 1.82
  147.0352 C8H4FN2+ 1 147.0353 -0.43
  148.0557 C9H7FN+ 2 148.0557 0.24
  156.0621 C8H8F2N+ 1 156.0619 1.01
  163.0669 C9H8FN2+ 1 163.0666 2.01
  164.0508 C9H7FNO+ 2 164.0506 1.29
  166.0464 C9H6F2N+ 1 166.0463 0.77
  167.0542 C9H7F2N+ 1 167.0541 0.86
  168.062 C9H8F2N+ 1 168.0619 0.34
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0135 886741.7 1
  68.0131 984259.2 1
  101.0198 3158222.3 4
  107.0292 2892910.7 4
  109.0448 2674779.6 3
  121.0449 759330.9 1
  127.0355 677311189.5 999
  136.0557 5074682.2 7
  139.0355 5101535.6 7
  140.0307 1800294.7 2
  141.0512 1715224.8 2
  142.0464 6222031.2 9
  146.0403 1791704.2 2
  147.0352 1206371.6 1
  148.0557 5777519.9 8
  156.0621 2220459.1 3
  163.0669 1398157.1 2
  164.0508 1183208.3 1
  166.0464 11709066.5 17
  167.0542 3266992.4 4
  168.062 852884.9 1
//