ACCESSION: MSBNK-UoB-XB000107
RECORD_TITLE: sunitinib_BTP_M5; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.20
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3)
COMMENT: INTERNAL_ID 20231

CH$NAME: sunitinib_BTP_M5
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₂₂H₂₇FN₄O₆S
CH$EXACT_MASS: 494.1635
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.020 min

MS$FOCUSED_ION: BASE_PEAK 495.1707
MS$FOCUSED_ION: PRECURSOR_M/Z 495.1708
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-0002-1098300000-c7f010cb66769d415f0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0593 C4H9O2+ 1 89.0597 -4.94
  271.0872 C12H17NO4S+ 6 271.0873 -0.13
  299.0823 C13H17NO5S+ 5 299.0822 0.51
  300.0866 C16H14NO5+ 5 300.0866 -0.08
  342.1245 C15H22N2O5S+ 5 342.1244 0.29
  379.0396 C16H12FN2O6S+ 4 379.0395 0.35
  415.2153 C22H28FN4O3+ 1 415.214 3.12
  422.0805 C21H16N3O5S+ 2 422.0805 0.01
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  89.0593 4835.1 145
  271.0872 4749.7 142
  299.0823 33182.9 999
  300.0866 5692.2 171
  342.1245 16487.1 496
  379.0396 14989.6 451
  415.2153 6683.7 201
  422.0805 10069.5 303
//