ACCESSION: MSBNK-UoB-XB000106
RECORD_TITLE: sunitinib_BTP_M8; 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 17308

CH$NAME: sunitinib_BTP_M8
CH$NAME: N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₂₂H₂₈N₄O₃
CH$EXACT_MASS: 396.2161
CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)O)NC2=O)C
CH$IUPAC: InChI=1S/C22H28N4O3/c1-5-26(6-2)10-9-23-22(29)20-13(3)19(24-14(20)4)12-17-16-11-15(27)7-8-18(16)25-21(17)28/h7-8,11-12,24,27H,5-6,9-10H2,1-4H3,(H,23,29)(H,25,28)
CH$LINK: CAS 1126899-61-3
CH$LINK: PUBCHEM CID:78104160
CH$LINK: INCHIKEY YBNMTJYLJWAMGJ-UHFFFAOYSA-N

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 0.060 min

MS$FOCUSED_ION: BASE_PEAK 397.2233
MS$FOCUSED_ION: PRECURSOR_M/Z 397.2234
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$SPLASH: splash10-001i-3093000000-dede988b297041b4bf5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0281 C4H5O2+ 1 85.0284 -3.55
  281.092 C16H13N2O3+ 1 281.0921 -0.33
  324.1341 C18H18N3O3+ 1 324.1343 -0.46
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  85.0281 17668.4 412
  281.092 42801.6 999
  324.1341 15243.8 355
//