ACCESSION: MSBNK-Eawag-EQ01100204
RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11002

CH$NAME: Febuxostat
CH$NAME: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₆N₂O₃S
CH$EXACT_MASS: 316.0881634
CH$SMILES: CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
CH$IUPAC: InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
CH$LINK: CAS 144060-53-7
CH$LINK: CHEBI 31596
CH$LINK: KEGG D01206
CH$LINK: PUBCHEM CID:134018
CH$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 118173

AC$INSTRUMENT: Q Exactive Plus
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$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 11.644 min

MS$FOCUSED_ION: BASE_PEAK 317.0954
MS$FOCUSED_ION: PRECURSOR_M/Z 317.0954
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 288937567.42
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 3.15.1.1

PK$SPLASH: splash10-044i-3190000000-2c6b9800b4cdb85d2e3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -2.43
  59.9664 COS+ 1 59.9664 -1.1
  70.995 C3H3S+ 1 70.995 -0.66
  73.0106 C3H5S+ 1 73.0106 -0.82
  83.0127 C4H3O2+ 1 83.0128 -0.72
  98.9899 C4H3OS+ 1 98.9899 -0.38
  145.0396 C8H5N2O+ 1 145.0396 -0.54
  162.0006 C8H4NOS+ 1 162.0008 -1.32
  162.0367 C9H8NS+ 1 162.0372 -3.16
  189.048 C10H9N2S+ 1 189.0481 -0.6
  215.0272 C11H7N2OS+ 1 215.0274 -0.95
  217.0429 C11H9N2OS+ 1 217.043 -0.61
  243.0221 C12H7N2O2S+ 1 243.0223 -0.6
  261.0326 C12H9N2O3S+ 1 261.0328 -0.82
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0697 553821.1 15
  59.9664 419090.9 11
  70.995 4608615 131
  73.0106 19042040 544
  83.0127 419199.2 11
  98.9899 601885.7 17
  145.0396 7910029 226
  162.0006 2056703.4 58
  162.0367 715722.4 20
  189.048 759931.2 21
  215.0272 2223299.5 63
  217.0429 26744902 764
  243.0221 1174456.8 33
  261.0326 34957384 999
//