ACCESSION: MSBNK-BAFG-CSL2311108425
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0a59-0930000000-4edc0ef59d5c53932003
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  51.0307 0.7 13
  65.0425 2.9 55
  66.0416 0.6 11
  74.0171 2.2 41
  75.026 7.5 142
  77.0426 1.9 36
  78.0378 0.8 15
  80.052 1.4 26
  81.0172 0.7 13
  83.0333 1.6 30
  89.0416 2.2 41
  90.0479 0.7 13
  91.0558 0.9 17
  92.0495 1 19
  94.0704 0.8 15
  95.0314 6 114
  96.0396 0.7 13
  98.0156 2.2 41
  99.0243 6.6 125
  100.0183 1.8 34
  100.1132 0.7 13
  101.0391 3.4 64
  102.0342 0.8 15
  102.0465 0.6 11
  104.0508 1.8 34
  106.0669 0.6 11
  107.029 8.1 154
  108.0384 2.8 53
  109.0451 3.2 61
  114.0335 0.8 15
  115.0549 1.2 22
  116.0491 1 19
  117.0599 1.7 32
  118.0652 0.5 9
  119.0295 2.9 55
  119.0614 0.6 11
  120.0361 2.4 45
  121.0433 0.9 17
  122.0176 0.7 13
  122.0402 4.2 80
  123.0226 2.7 51
  124.0179 4.7 89
  125.0387 4.7 89
  126.0343 8.9 169
  127.0549 1.2 22
  128.0495 1.6 30
  129.0431 0.8 15
  131.0285 2.2 41
  132.0372 2 38
  132.0728 0.6 11
  133.0448 19.9 379
  134.0405 7.2 137
  135.0478 5.8 110
  136.0587 0.7 13
  137.0368 1 19
  138.046 5 95
  139.0543 5.8 110
  140.0498 4.2 80
  140.072 0.5 9
  143.0292 0.9 17
  144.0296 6.3 120
  145.0455 5 95
  146.0406 19.5 371
  146.0759 0.6 11
  147.0233 0.6 11
  147.0466 3.9 74
  148.0561 8.4 160
  149.0392 7.2 137
  150.0401 7.3 139
  151.0304 2.5 47
  151.0536 6.2 118
  151.082 0.6 11
  152.0609 5.5 104
  153.0561 1.2 22
  153.0716 0.9 17
  154.0401 2.9 55
  154.065 0.8 15
  155.033 0.7 13
  156.0362 1.4 26
  157.0452 30.4 579
  158.0419 23.3 444
  159.0474 1 19
  159.0613 3.7 70
  160.0557 2.4 45
  161.0492 0.6 11
  161.07 0.6 11
  162.0344 0.9 17
  162.0458 2.2 41
  162.0797 0.6 11
  163.0547 12.8 244
  164.0496 11.9 226
  165.0614 6.9 131
  166.0651 2.7 51
  167.0302 2.4 45
  167.0757 0.7 13
  168.0376 8.5 162
  169.0449 19.4 369
  170.0526 18.7 356
  171.038 22 419
  172.0312 1.4 26
  172.0555 7.5 142
  173.04 4.2 80
  174.036 3.3 62
  175.0458 3.3 62
  176.0503 4.6 87
  177.0568 3.4 64
  178.0654 2.6 49
  179.0375 1.1 20
  179.0723 1.3 24
  180.0357 0.8 15
  180.0815 1.7 32
  181.0453 15.5 295
  182.0527 20.1 383
  182.0947 0.6 11
  183.0611 25.6 488
  183.1027 0.8 15
  184.056 45.8 873
  184.1064 0.6 11
  185.0638 52.4 999
  186.0704 5.1 97
  187.0674 1.4 26
  188.0502 5 95
  189.057 6.2 118
  190.0659 10.4 198
  191.0639 4.8 91
  192.0374 2.5 47
  192.0699 2.7 51
  193.0452 6.2 118
  193.0728 0.6 11
  194.0451 5.6 106
  195.0488 21.1 402
  196.0568 9.1 173
  196.074 1.2 22
  197.058 8.6 163
  198.0717 11.9 226
  199.0438 3.1 59
  199.0781 2.3 43
  200.0485 5.5 104
  200.0809 1.5 28
  201.0544 2 38
  202.0582 0.7 13
  203.0599 0.8 15
  204.0561 0.6 11
  205.0773 2.8 53
  206.0401 0.8 15
  206.0846 0.8 15
  207.0491 2.8 53
  208.0564 41.4 789
  208.0976 0.8 15
  209.0643 47.9 913
  209.1073 0.8 15
  210.0621 18.8 358
  211.0684 16.3 310
  212.0492 0.9 17
  212.0736 1.8 34
  212.0872 1.1 20
  213.0576 1.1 20
  213.0786 0.8 15
  215.0602 1.3 24
  216.0697 1.3 24
  217.0731 0.9 17
  218.0474 0.5 9
  218.0842 1.6 30
  219.0485 9.2 175
  220.0553 3.3 62
  221.0544 4.9 93
  222.0626 2.5 47
  223.0669 4.6 87
  224.076 6 114
  225.0832 4.3 81
  226.0654 0.7 13
  226.0945 0.5 9
  233.0697 0.6 11
  234.0619 3.4 64
  235.0674 6.8 129
  236.0748 6 114
  237.0839 7.1 135
  238.0772 3.7 70
  239.0621 4.3 81
  249.0761 0.6 11
  252.07 0.8 15
  253.0793 1.6 30
//