ACCESSION: MSBNK-BAFG-CSL2311108426
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0a59-0920000000-ca0c9cdee11b9db71d11
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
  63.0467 0.5 10
  65.0421 2.7 58
  66.0432 0.6 13
  74.0174 3.4 74
  75.026 10 217
  76.021 0.7 15
  77.0411 2.4 52
  78.0351 0.9 19
  80.0513 0.5 10
  81.0159 0.6 13
  83.0313 2.2 47
  89.0396 2.3 50
  90.0465 0.5 10
  91.055 0.7 15
  92.0505 0.5 10
  94.0222 0.7 15
  95.0299 7 152
  96.0366 0.7 15
  98.0157 3.9 84
  99.0093 0.7 15
  99.0234 10.8 235
  100.0181 4.7 102
  100.1125 0.5 10
  101.0384 4.7 102
  102.0327 1 21
  104.049 1.5 32
  106.0644 0.7 15
  107.0289 12.1 263
  108.0368 3.4 74
  109.0448 2.8 60
  111.0233 0.5 10
  113.0381 1.6 34
  114.0332 0.7 15
  115.0516 0.8 17
  116.0483 0.8 17
  117.0153 0.6 13
  117.0559 1.5 32
  118.0201 0.5 10
  119.0275 2.8 60
  120.036 3.4 74
  122.0132 1.2 26
  122.0397 2.7 58
  123.0082 0.6 13
  123.0222 4.8 104
  124.018 7 152
  125.0384 5.6 121
  126.0338 8.3 180
  127.0524 1.5 32
  128.0481 1.5 32
  129.0465 0.7 15
  131.0288 3.8 82
  132.0234 0.5 10
  132.0361 2.5 54
  133.0446 21.7 472
  133.0746 0.6 13
  134.0399 5.7 124
  135.0471 4.6 100
  137.0382 2.3 50
  138.0459 6.2 134
  139.0534 5.4 117
  140.0493 4 87
  143.028 1.3 28
  144.0282 7.7 167
  144.0497 0.5 10
  145.043 5.9 128
  146.0404 15.6 339
  146.0827 0.6 13
  147.0214 1.2 26
  147.0454 2.5 54
  148.0273 0.8 17
  148.0542 5 108
  149.0382 9.1 198
  150.0411 7.5 163
  151.0279 2.1 45
  151.0528 6 130
  152.0592 5.9 128
  152.0791 0.6 13
  153.0629 0.7 15
  154.0389 3.3 71
  154.0675 0.9 19
  155.0294 0.9 19
  156.0352 2.2 47
  157.0449 32.4 705
  157.0774 0.9 19
  158.0398 26.8 583
  159.053 2.9 63
  160.0566 1.3 28
  161.04 1.6 34
  161.0616 0.7 15
  162.0452 3 65
  163.0533 11.7 254
  164.0496 13.6 296
  165.0603 6 130
  166.0642 2 43
  167.0278 2.4 52
  167.0752 0.8 17
  168.0363 12.2 265
  169.0444 14.8 322
  169.0721 0.5 10
  170.0515 19.5 424
  171.0388 12.2 265
  172.0315 2.2 47
  172.0558 5.7 124
  173.0395 2.5 54
  174.0346 3.2 69
  175.0444 4.2 91
  176.0474 3.6 78
  177.0546 2.4 52
  178.0634 2.9 63
  179.0341 0.7 15
  179.0579 0.5 10
  179.0725 0.5 10
  180.0365 0.6 13
  180.0786 0.9 19
  181.0443 21.6 470
  182.0506 20.3 441
  183.0596 19.3 420
  184.0559 45.9 999
  185.0634 28.2 613
  185.0989 0.5 10
  186.0585 1.6 34
  186.0726 0.7 15
  187.0369 0.6 13
  187.0664 0.8 17
  188.049 6.6 143
  189.0564 6.4 139
  190.0649 7.3 158
  191.064 3.9 84
  192.0382 2.9 63
  192.0684 2.7 58
  193.0446 3.6 78
  193.0734 0.6 13
  194.0429 6.4 139
  195.0475 14.5 315
  196.0562 7.7 167
  197.0577 6.2 134
  198.0699 8.8 191
  199.0403 4.4 95
  199.0682 1.8 39
  200.0501 2.3 50
  201.0558 1 21
  203.0587 1 21
  204.0531 0.6 13
  205.0737 2 43
  206.0384 1 21
  206.0838 0.8 17
  207.0464 3.9 84
  208.0558 42.8 931
  208.0889 0.6 13
  209.0635 33.7 733
  209.1433 0.5 10
  210.0609 14.5 315
  211.0446 0.5 10
  211.0654 9.1 198
  212.052 0.9 19
  212.0836 1.3 28
  213.0472 0.8 17
  215.0609 1.2 26
  216.0685 1.1 23
  218.0384 0.5 10
  219.0485 6.3 137
  220.039 0.6 13
  220.0561 0.9 19
  221.052 3.4 74
  222.0453 0.7 15
  222.0616 0.8 17
  223.0663 4.1 89
  224.0756 3.3 71
  225.0831 1.9 41
  233.0504 1.1 23
  234.0575 3.4 74
  235.0672 3 65
  236.0758 5.1 111
  237.082 2.7 58
  238.0564 0.6 13
  238.0764 1 21
  238.0966 0.5 10
  239.0586 2.1 45
  252.071 0.7 15
//