ACCESSION: MSBNK-UoB-XB000101
RECORD_TITLE: sunitinib_BTP_M4; 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 Probable structure via diagnostic evidence (Level 2b)
COMMENT: INTERNAL_ID 12760

CH$NAME: sunitinib_BTP_M4
CH$NAME: N-[2-(ethylamino)-1-hydroxyethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₂₀H₂₃FN₄O₃
CH$EXACT_MASS: 386.1754
CH$SMILES: CCNCC(O)NC(C1=C(NC(/C=C2C3=C(C=CC(F)=C3)NC/2=O)=C1C)C)=O
CH$IUPAC: InChI=1S/C20H23FN4O3/c1-4-22-9-17(26)25-20(28)18-10(2)16(23-11(18)3)8-14-13-7-12(21)5-6-15(13)24-19(14)27/h5-8,17,22-23,26H,4,9H2,1-3H3,(H,24,27)(H,25,28)/b14-8-
CH$LINK: PUBCHEM CID:118753424
CH$LINK: INCHIKEY QUJFMDVNASGNAN-ZSOIEALJSA-N
CH$LINK: CHEMSPIDER 58994278

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 0.068 min

MS$FOCUSED_ION: BASE_PEAK 387.1826
MS$FOCUSED_ION: PRECURSOR_M/Z 387.1827
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$SPLASH: splash10-0002-3090000000-ece1922b4c32a1da8521
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0604 C2H7N2+ 1 59.0604 0.7
  283.0888 C16H12FN2O2+ 1 283.0877 3.79
  299.0822 C16H12FN2O3+ 2 299.0826 -1.61
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  59.0604 9598.5 497
  283.0888 5696.7 295
  299.0822 19271.7 999
//