ACCESSION: MSBNK-Eawag-EQ01100209
RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-03di-9000000000-80b3bbf3696a21e4eb34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.04
  51.0229 C4H3+ 1 51.0229 0.07
  58.9949 C2H3S+ 1 58.995 -2.1
  59.9664 COS+ 1 59.9664 -0.59
  63.0229 C5H3+ 1 63.0229 -1.02
  64.0181 C4H2N+ 1 64.0182 -0.76
  65.0386 C5H5+ 1 65.0386 0.81
  68.9793 C3HS+ 1 68.9793 -0.96
  70.9949 C3H3S+ 1 70.995 -0.88
  72.0027 C3H4S+ 1 72.0028 -1.11
  75.0229 C6H3+ 1 75.0229 -0.58
  76.018 C5H2N+ 1 76.0182 -2
  76.0307 C6H4+ 1 76.0308 -0.83
  77.0386 C6H5+ 1 77.0386 -0.3
  81.0334 C5H5O+ 1 81.0335 -0.55
  89.0386 C7H5+ 1 89.0386 -0.1
  90.0338 C6H4N+ 1 90.0338 -0.38
  95.0491 C6H7O+ 1 95.0491 -0.5
  100.0181 C7H2N+ 1 100.0182 -0.62
  102.034 C7H4N+ 1 102.0338 1.28
  118.0287 C7H4NO+ 1 118.0287 -0.43
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0151 1162076.1 155
  51.0229 1146269.6 153
  58.9949 255031 34
  59.9664 2134989.5 285
  63.0229 7467012 999
  64.0181 984901.7 131
  65.0386 509886.7 68
  68.9793 813097.7 108
  70.9949 3289987.5 440
  72.0027 350086.8 46
  75.0229 850653.9 113
  76.018 349803.7 46
  76.0307 764459.1 102
  77.0386 104650 14
  81.0334 242754.9 32
  89.0386 479702.4 64
  90.0338 2041941.9 273
  95.0491 292817.6 39
  100.0181 637832.5 85
  102.034 252298 33
  118.0287 136868.8 18
//