ACCESSION: MSBNK-Eawag-EQ01100205
RECORD_TITLE: Febuxostat; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-00di-9540000000-0c1a3f77ebeadc27b687
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -1.68
57.0698 C4H9+ 1 57.0699 -0.56
59.9664 COS+ 1 59.9664 -0.08
61.0106 C2H5S+ 1 61.0106 -1.31
70.995 C3H3S+ 1 70.995 -0.55
72.0028 C3H4S+ 1 72.0028 -0.15
73.0106 C3H5S+ 1 73.0106 -0.72
83.0127 C4H3O2+ 1 83.0128 -0.08
89.0055 C3H5OS+ 1 89.0056 -0.68
90.0338 C6H4N+ 1 90.0338 -0.8
98.99 C4H3OS+ 1 98.9899 1.08
117.0449 C7H5N2+ 2 117.0447 1.36
132.0443 C8H6NO+ 1 132.0444 -0.54
145.0396 C8H5N2O+ 1 145.0396 -0.44
162.0006 C8H4NOS+ 1 162.0008 -1.04
162.037 C9H8NS+ 1 162.0372 -1.18
163.0498 C8H7N2O2+ 1 163.0502 -2.25
174.0002 C9H4NOS+ 1 174.0008 -3.25
189.0478 C10H9N2S+ 1 189.0481 -1.57
215.0272 C11H7N2OS+ 1 215.0274 -0.88
217.043 C11H9N2OS+ 1 217.043 -0.26
243.0219 C12H7N2O2S+ 1 243.0223 -1.67
261.0326 C12H9N2O3S+ 1 261.0328 -0.82
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0177 313161.6 15
57.0698 371978.5 18
59.9664 1021077.7 49
61.0106 206930.9 10
70.995 7831773.5 383
72.0028 253888.1 12
73.0106 20422330 999
83.0127 733814.6 35
89.0055 236296 11
90.0338 484961 23
98.99 616833.2 30
117.0449 231128 11
132.0443 401367.1 19
145.0396 13857307 677
162.0006 2384801.8 116
162.037 1590814.8 77
163.0498 304969.4 14
174.0002 261627.3 12
189.0478 653213.8 31
215.0272 967228.2 47
217.043 11535387 564
243.0219 247564.9 12
261.0326 4728604.5 231
//
