ACCESSION: MSBNK-Eawag-EQ01100207
RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00dm-9400000000-8109b85a52e43aca7d8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.15
  57.9871 C2H2S+ 1 57.9872 -0.81
  58.9949 C2H3S+ 1 58.995 -1.84
  59.9664 COS+ 1 59.9664 0.05
  62.0152 C5H2+ 1 62.0151 1.04
  63.0229 C5H3+ 1 63.0229 -0.66
  68.9792 C3HS+ 1 68.9793 -1.96
  69.9872 C3H2S+ 1 69.9872 -0.21
  70.995 C3H3S+ 1 70.995 -0.55
  72.0028 C3H4S+ 1 72.0028 -0.05
  73.0106 C3H5S+ 1 73.0106 -1.24
  75.0227 C6H3+ 1 75.0229 -2.42
  76.0306 C6H4+ 1 76.0308 -1.43
  77.0384 C6H5+ 1 77.0386 -2.28
  81.0335 C5H5O+ 1 81.0335 0.02
  83.0127 C4H3O2+ 1 83.0128 -0.63
  89.0384 C7H5+ 1 89.0386 -1.47
  90.0338 C6H4N+ 1 90.0338 0.05
  91.0543 C7H7+ 1 91.0542 0.72
  100.018 C7H2N+ 1 100.0182 -1.54
  102.0338 C7H4N+ 1 102.0338 0.24
  103.0415 C7H5N+ 1 103.0417 -1.64
  106.995 C6H3S+ 1 106.995 0.3
  116.0493 C8H6N+ 1 116.0495 -1.85
  117.0447 C7H5N2+ 1 117.0447 -0.53
  118.0286 C7H4NO+ 1 118.0287 -0.95
  118.0649 C8H8N+ 1 118.0651 -2.25
  121.0105 C7H5S+ 1 121.0106 -1.16
  122.0059 C6H4NS+ 1 122.0059 -0.34
  128.0495 C9H6N+ 1 128.0495 -0.1
  129.0443 C8H5N2+ 1 129.0447 -3.02
  134.0057 C7H4NS+ 1 134.0059 -1.71
  145.0396 C8H5N2O+ 1 145.0396 -0.44
  162.0006 C8H4NOS+ 1 162.0008 -1.04
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51.0229 309466.7 58
  57.9871 126378.2 24
  58.9949 215290.8 40
  59.9664 1688573.5 321
  62.0152 146127.2 27
  63.0229 2445306.2 465
  68.9792 133471.6 25
  69.9872 136640.2 25
  70.995 4731522 900
  72.0028 702123.3 133
  73.0106 1605908.1 305
  75.0227 218387.4 41
  76.0306 178056.2 33
  77.0384 188133.1 35
  81.0335 438338 83
  83.0127 235901.6 44
  89.0384 162468 30
  90.0338 5251965 999
  91.0543 589185.2 112
  100.018 261755 49
  102.0338 649172 123
  103.0415 252123.5 47
  106.995 170095.7 32
  116.0493 188098.5 35
  117.0447 799100.7 152
  118.0286 1035072.4 196
  118.0649 367447.6 69
  121.0105 275118.1 52
  122.0059 169957.2 32
  128.0495 114736.1 21
  129.0443 88066 16
  134.0057 274229.2 52
  145.0396 3803161.5 723
  162.0006 926695.3 176
//