ACCESSION: MSBNK-BAFG-CSL2311108421
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 60 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$FOCUSED_ION: PRECURSOR_M/Z 399.2191
MS$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$SPLASH: splash10-001r-0190000000-96b932cd7b1f1027453e
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  100.1137 3.5 10
  148.0573 6.2 18
  150.0355 8.2 24
  169.0451 4.4 13
  171.0362 7.2 21
  172.0556 5.1 15
  176.0504 3.7 11
  183.0611 16.3 48
  184.0564 8.9 26
  185.0642 23.5 69
  186.0718 21.3 63
  189.0465 43.1 128
  190.065 7.4 22
  195.0509 3.8 11
  196.0569 37.6 111
  197.0628 4.2 12
  198.0717 8.3 24
  200.0875 22.7 67
  202.0658 5.2 15
  207.0931 5.2 15
  208.0564 4 11
  209.0655 26.4 78
  210.073 98.7 293
  211.0708 9.9 29
  212.0816 17.2 51
  213.0609 4.2 12
  213.0843 5.4 16
  214.0672 37.4 111
  215.0676 6.1 18
  220.0568 29.4 87
  222.0649 10 29
  224.077 6.6 19
  225.0816 4.7 13
  226.0664 10.7 31
  226.0886 5 14
  227.0993 45.4 135
  228.083 20.5 61
  235.086 8.4 25
  236.0753 10.3 30
  237.0839 53.6 159
  238.0684 174.7 520
  239.0874 28.4 84
  240.0708 45.3 134
  249.0706 4.3 12
  253.0786 9.8 29
  254.0886 4 11
  254.1098 19 56
  255.0948 138.5 412
  264.0964 3.7 11
  265.0783 7 20
  266.0652 4.5 13
  266.0848 3.8 11
  267.0832 6.1 18
  268.0657 9.8 29
  282.1054 19.6 58
  283.0904 335.5 999
  326.1321 14.4 42
//