ACCESSION: MSBNK-BAFG-CSL2311108434
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 399.2191
MS$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$SPLASH: splash10-08g0-0690000000-245a3fe84700ed9a2da9
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  65.0425 2.6 14
  92.0505 2.1 11
  122.04 4.3 23
  133.045 7.5 40
  134.0395 3.1 16
  135.0478 5 27
  139.0547 2.8 15
  140.0504 1.9 10
  145.0476 2.9 15
  146.0402 13.9 75
  147.0508 3 16
  148.0557 12.2 65
  150.0346 11.7 63
  151.0546 3.1 16
  152.0625 2.3 12
  157.0466 6.4 34
  158.0425 6.5 35
  159.0595 6.6 35
  160.0549 5.8 31
  162.0353 2.2 11
  163.0543 4.3 23
  164.0505 2.9 15
  165.0665 3.9 21
  166.0661 4.8 25
  169.0452 20 108
  170.0528 9.5 51
  171.0364 29.7 160
  172.0553 12.8 69
  173.0465 2.6 14
  174.0346 4.9 26
  176.0506 7 37
  177.0586 2.4 12
  178.0641 2.3 12
  180.0813 5.2 28
  182.0534 6.6 35
  183.0612 41.9 226
  184.0556 20.2 109
  185.0643 73.1 394
  186.0715 18.3 98
  187.067 3.6 19
  188.0511 2.9 15
  189.0459 21.9 118
  190.0652 20.2 109
  191.0698 4.8 25
  192.0679 3.4 18
  193.0451 6.5 35
  194.0459 3 16
  195.0481 15.1 81
  196.0571 36.5 197
  197.0587 10.4 56
  198.0715 16 86
  199.0766 6 32
  200.0501 8.9 48
  200.087 15.5 83
  201.0582 3 16
  202.0658 1.9 10
  206.0834 2.7 14
  207.0926 4 21
  208.0565 19.7 106
  209.0645 100 540
  210.0717 185 999
  211.0681 28 151
  212.0774 20.7 111
  213.0579 9.2 49
  213.082 3.8 20
  214.0655 13.6 73
  215.063 4.2 22
  216.0699 2.8 15
  217.0759 1.9 10
  219.0508 10.2 55
  220.0562 28.8 155
  221.0559 6.4 34
  222.0612 13.2 71
  223.0669 4.3 23
  224.0746 8 43
  225.0828 9.9 53
  226.0688 4.6 24
  226.091 5.5 29
  227.0984 15 81
  228.0802 8.1 43
  235.0684 5.7 30
  235.0853 3.1 16
  236.0751 21.7 117
  237.0836 33.8 182
  238.0697 44.2 238
  239.063 28.6 154
  240.0693 18.1 97
  241.0758 2 10
  249.0686 2.2 11
  253.0783 11.2 60
  254.0852 3.9 21
  255.0933 11.3 61
  265.08 3.7 19
  266.0787 2.7 14
  268.0665 2 10
  283.0877 9 48
//