ACCESSION: MSBNK-BAFG-CSL2311108285
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-03ei-1490000000-adb5ac312054d3ffa0d3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  42.0035 1 499
  42.018 0.2 99
  78.0386 0.2 99
  92.0478 0.1 49
  94.0672 0.3 149
  114.0317 0.3 149
  134.0417 1 499
  149.028 0.8 399
  150.0371 0.2 99
  158.03 0.2 99
  159.0369 0.4 199
  162.0389 0.6 299
  164.0609 0.1 49
  174.0394 0.3 149
  184.0585 0.5 249
  187.0337 0.4 199
  188.0445 0.4 199
  209.0563 0.4 199
  211.0685 2 999
  212.0689 0.3 149
  212.0828 0.3 149
  222.0622 0.4 199
  223.0718 0.3 149
  225.0718 0.1 49
  225.0936 0.5 249
  227.0981 0.1 49
  235.0735 0.4 199
  236.0767 0.2 99
  237.0516 0.5 249
  238.0576 0.8 399
  239.0637 0.8 399
  251.0691 0.2 99
  252.0661 0.5 249
  253.0797 0.9 449
  264.0561 0.2 99
  266.0773 0.5 249
  267.0914 0.7 349
  278.0835 0.3 149
  280.0713 0.1 49
//