ACCESSION: MSBNK-BAFG-CSL2311108277
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-03di-1490000000-4e04efa6393216f4dfb9
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.0019 1.7 606
  78.0325 0.2 71
  94.0659 0.5 178
  134.0398 0.7 249
  149.0295 1.4 499
  150.0353 0.5 178
  158.0391 0.2 71
  159.0366 0.4 142
  162.0364 1 356
  175.033 0.2 71
  184.0618 0.2 71
  187.0287 0.8 285
  188.0338 0.5 178
  188.0492 0.3 107
  209.0515 0.2 71
  211.0689 2.8 999
  212.0484 0.2 71
  212.074 1.4 499
  222.0596 0.5 178
  223.0664 0.2 71
  225.0518 0.5 178
  225.0809 0.2 71
  233.0728 0.2 71
  236.0756 0.3 107
  237.058 0.4 142
  237.0764 0.5 178
  238.0545 0.5 178
  239.0617 1.4 499
  240.0697 0.3 107
  250.068 0.1 35
  251.0653 0.2 71
  252.0722 0.9 321
  253.0793 1 356
  266.0628 0.1 35
  278.0752 0.4 142
  280.0588 0.1 35
  296.0793 0.2 71
//