ACCESSION: MSBNK-Eawag-EQ01100208
RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-03kc-9100000000-b4c9941b033da4c2978e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.42
  51.0229 C4H3+ 1 51.0229 -0.6
  52.0181 C3H2N+ 1 52.0182 -0.56
  53.0385 C4H5+ 1 53.0386 -0.97
  58.995 C2H3S+ 1 58.995 0.36
  59.9664 COS+ 1 59.9664 -0.59
  62.0152 C5H2+ 1 62.0151 0.85
  63.0229 C5H3+ 1 63.0229 -0.78
  65.0386 C5H5+ 1 65.0386 -0.13
  68.9793 C3HS+ 1 68.9793 -1.18
  70.9949 C3H3S+ 1 70.995 -0.77
  72.0029 C3H4S+ 1 72.0028 0.59
  75.0229 C6H3+ 1 75.0229 0.03
  76.0182 C5H2N+ 1 76.0182 0.01
  76.0307 C6H4+ 1 76.0308 -0.43
  81.0335 C5H5O+ 1 81.0335 0.2
  89.0384 C7H5+ 1 89.0386 -1.9
  90.0338 C6H4N+ 1 90.0338 -0.12
  91.054 C7H7+ 1 91.0542 -2.38
  94.995 C5H3S+ 1 94.995 0.2
  95.0491 C6H7O+ 1 95.0491 -0.42
  100.018 C7H2N+ 1 100.0182 -1.77
  102.0463 C8H6+ 1 102.0464 -0.54
  103.0417 C7H5N+ 1 103.0417 0.36
  105.0447 C6H5N2+ 1 105.0447 -0.68
  116.0493 C8H6N+ 1 116.0495 -1.45
  117.0574 C8H7N+ 2 117.0573 1.27
  118.0286 C7H4NO+ 1 118.0287 -1.34
  145.0392 C8H5N2O+ 1 145.0396 -2.86
  160.0215 C9H6NS+ 1 160.0215 -0.57
  162.0007 C8H4NOS+ 1 162.0008 -0.57
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.0151 551275.8 100
  51.0229 812387.4 148
  52.0181 212143.8 38
  53.0385 128434.2 23
  58.995 220565.5 40
  59.9664 1913854 348
  62.0152 391022.6 71
  63.0229 5478547 999
  65.0386 363116.1 66
  68.9793 448337 81
  70.9949 3646130.5 664
  72.0029 429576.2 78
  75.0229 634202.3 115
  76.0182 289565.9 52
  76.0307 632707 115
  81.0335 256624.3 46
  89.0384 507009.1 92
  90.0338 4457248.5 812
  91.054 483542.9 88
  94.995 161186.5 29
  95.0491 486273.2 88
  100.018 631398 115
  102.0463 132348 24
  103.0417 184215.5 33
  105.0447 165813.2 30
  116.0493 122978.2 22
  117.0574 161807 29
  118.0286 495802.9 90
  145.0392 626747.1 114
  160.0215 271834.6 49
  162.0007 129280.8 23
//