ACCESSION: MSBNK-BAFG-CSL2311108280
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Sunitinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₇FN₄O₂
CH$EXACT_MASS: 398.2118
CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)
CH$LINK: CAS 557795-19-4
CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.516 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 397.2045
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-08gu-2790000000-d1a8af21d678cf065f70
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  42.0015 0.8 570
  42.0126 0.2 142
  42.021 0.1 71
  78.0365 0.1 71
  94.0671 0.3 214
  114.0361 0.2 142
  134.0403 0.6 428
  139.0295 0.2 142
  139.0469 0.1 71
  149.026 0.3 214
  159.0365 0.5 356
  162.0339 0.4 285
  162.043 0.1 71
  164.0592 0.1 71
  174.032 0.2 142
  175.0311 0.1 71
  182.0436 0.2 142
  184.0581 0.5 356
  184.0735 0.1 71
  187.0321 0.1 71
  188.036 0.1 71
  191.0611 0.5 356
  191.0773 0.1 71
  209.0503 0.5 356
  211.0694 1.4 999
  211.0987 0.1 71
  212.0778 0.2 142
  222.0601 0.2 142
  223.0596 0.3 214
  225.0772 0.1 71
  235.074 0.1 71
  236.0651 0.5 356
  237.0465 0.3 214
  237.0633 0.2 142
  238.046 0.1 71
  238.0578 0.5 356
  239.0585 0.3 214
  250.0535 0.2 142
  253.0719 0.2 142
  255.0947 0.1 71
  264.071 0.1 71
//