ACCESSION: MSBNK-Eawag-EQ01100206
RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-00dj-9700000000-263e45c8630070132d84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -2.79
57.0698 C4H9+ 1 57.0699 -1.16
59.9664 COS+ 1 59.9664 -0.97
61.0106 C2H5S+ 1 61.0106 -1.13
70.9949 C3H3S+ 1 70.995 -0.88
72.0028 C3H4S+ 1 72.0028 -0.37
73.0106 C3H5S+ 1 73.0106 -0.93
83.0127 C4H3O2+ 1 83.0128 -0.82
90.0338 C6H4N+ 1 90.0338 -0.04
91.0543 C7H7+ 1 91.0542 0.3
98.9898 C4H3OS+ 1 98.9899 -0.77
104.0494 C7H6N+ 1 104.0495 -0.4
117.0447 C7H5N2+ 1 117.0447 0.12
118.0288 C7H4NO+ 1 118.0287 0.15
118.0649 C8H8N+ 1 118.0651 -2.05
121.0104 C7H5S+ 1 121.0106 -1.98
128.0496 C9H6N+ 2 128.0495 0.73
132.0443 C8H6NO+ 1 132.0444 -0.77
135.0262 C8H7S+ 1 135.0263 -0.79
136.0395 C7H6NO2+ 1 136.0393 1.19
145.0396 C8H5N2O+ 1 145.0396 -0.54
155.0599 C10H7N2+ 1 155.0604 -3.02
160.0215 C9H6NS+ 1 160.0215 -0.28
162.0007 C8H4NOS+ 1 162.0008 -0.57
162.0371 C9H8NS+ 1 162.0372 -0.62
189.048 C10H9N2S+ 1 189.0481 -0.44
217.043 C11H9N2OS+ 1 217.043 -0.19
261.0331 C12H9N2O3S+ 1 261.0328 0.93
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.0177 313375.8 23
57.0698 297745.3 22
59.9664 1612005.1 121
61.0106 239374.3 17
70.9949 7585294.5 569
72.0028 700071.8 52
73.0106 10854774 814
83.0127 772596.6 57
90.0338 1862125 139
91.0543 341469.5 25
98.9898 438833.2 32
104.0494 244927.8 18
117.0447 784006.7 58
118.0288 672437.2 50
118.0649 630413 47
121.0104 296064 22
128.0496 275493.6 20
132.0443 553249.4 41
135.0262 248440.4 18
136.0395 165757 12
145.0396 13307681 999
155.0599 149645.8 11
160.0215 277669.3 20
162.0007 2324222.2 174
162.0371 1357121.1 101
189.048 256560.8 19
217.043 2296837 172
261.0331 255208.1 19
//
