ACCESSION: MSBNK-BAFG-CSL2311108427
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-052r-0490000000-dca71ae7f181df05e946
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  65.0426 1.5 13
  92.0502 2.1 19
  94.0657 1.3 11
  100.1126 2.4 22
  108.0438 2.3 21
  116.0486 1.1 10
  118.0629 1.2 11
  119.0605 2.5 22
  120.0428 1.5 13
  122.039 2.3 21
  133.0447 3.7 33
  134.0404 2.4 22
  134.0599 1.8 16
  135.047 2.3 21
  136.0566 2 18
  140.0482 1.2 11
  144.046 1.6 14
  145.0443 1.5 13
  146.0393 10.7 98
  147.0497 1.2 11
  148.0564 10.4 95
  150.0352 13.3 122
  151.0533 2.4 22
  152.0627 1.2 11
  153.0687 1.2 11
  157.0444 1.9 17
  158.0396 1.4 12
  159.0599 5.3 48
  160.0548 4.2 38
  161.0664 1.6 14
  162.0347 1.6 14
  163.0498 1.7 15
  164.0539 1.9 17
  165.07 2.6 23
  166.0642 3.9 35
  167.0743 1.2 11
  169.0445 12.6 115
  170.0379 1.3 11
  170.0524 5 45
  171.0357 19.7 180
  172.0559 10.3 94
  173.0549 2.8 25
  174.0348 3.6 33
  174.0724 1.3 11
  175.0534 1.3 11
  176.0508 5.3 48
  177.0599 2.4 22
  180.0812 4 36
  182.0512 2.1 19
  183.0613 34.3 314
  184.0561 15.5 142
  185.0644 53.5 490
  186.0719 27 247
  187.0688 3 27
  188.0507 2.4 22
  189.0465 36 330
  190.0655 16.5 151
  191.0745 2.9 26
  192.0673 3.2 29
  193.0439 2.6 23
  194.0482 2 18
  195.0477 11.4 104
  196.0569 46.4 425
  197.0612 6.6 60
  198.0723 13.7 125
  199.0787 4.5 41
  200.0522 2.4 22
  200.0869 27.4 251
  201.0587 3.1 28
  201.0828 1.1 10
  202.0664 3.6 33
  206.0841 1.7 15
  207.0936 5.2 47
  208.0562 11.2 102
  209.0641 72.1 661
  210.0719 103.8 952
  210.109 1.6 14
  211.0688 25.1 230
  212.0524 1.4 12
  212.0788 26.3 241
  213.059 9.6 88
  213.0823 5.6 51
  214.0668 31.4 288
  215.0624 6.8 62
  216.0691 2.4 22
  217.0773 3.3 30
  219.0477 6.5 59
  220.0566 42.4 388
  221.0576 3.8 34
  222.0639 13.2 121
  223.0706 3.9 35
  224.0733 8.9 81
  225.0567 1.4 12
  225.082 7.3 66
  226.0667 12.1 111
  226.0897 6.7 61
  227.0686 1.7 15
  227.0986 36.4 333
  228.0594 1.7 15
  228.0822 14.8 135
  234.0782 1.8 16
  235.0689 3 27
  235.0874 6.8 62
  236.0756 21.6 198
  237.0831 57 522
  238.0684 108.9 999
  239.0648 22 201
  239.0853 26.3 241
  240.0702 38.6 354
  241.0772 3.2 29
  247.0676 1.2 11
  249.0714 4.2 38
  250.0527 1.1 10
  250.0722 1.3 11
  253.0777 15.2 139
  254.087 8.8 80
  254.1086 6.1 55
  255.0942 48.7 446
  264.0977 2.1 19
  265.078 5.7 52
  266.0777 4.6 42
  267.0562 1.8 16
  267.0874 4.8 44
  268.0659 5.7 52
  268.1017 1.6 14
  282.1021 3.5 32
  283.0893 68.1 624
//