ACCESSION: MSBNK-EPA-ENTACT_AGILENT002185
RECORD_TITLE: Febuxostat; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Febuxostat
CH$NAME: DTXSID8048650
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₆N₂O₃S
CH$EXACT_MASS: 316.0881631221
CH$SMILES: CC1N=C(SC=1C(O)=O)C1C=C(C#N)C(=CC=1)OCC(C)C
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$LINK: INCHIKEY BQSJTQLCZDPROO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:134018

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 315.0808866704
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-9000000000-480384a7b38b50493262
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  70.996094 100.000003 999
  71.025086 3.528172 35
  71.041033 2.28292 22
//