ACCESSION: MSBNK-BAFG-CSL2311108422
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0a59-1910000000-61c0d1c1d4734b9da5fc
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  42.0433 0.7 19
  51.0284 2.1 58
  57.0191 0.9 24
  65.043 1.9 52
  65.0564 0.4 11
  73.0096 0.5 13
  74.019 6.5 180
  74.0439 0.5 13
  75.0263 14.3 396
  76.0197 0.7 19
  76.0328 0.7 19
  77.0419 2.5 69
  78.0364 1 27
  80.0516 0.7 19
  81.0159 1.9 52
  83.0314 4.9 135
  86.0167 1.5 41
  87.0254 1.8 49
  88.0209 0.6 16
  88.0364 0.8 22
  89.0401 3.1 86
  91.0557 0.5 13
  93.0169 0.9 24
  94.0223 1.4 38
  95.0305 6.9 191
  95.0616 0.5 13
  96.0382 1.7 47
  97.0068 0.7 19
  98.0167 8.1 224
  98.0555 0.4 11
  99.0239 15.9 441
  99.0425 1 27
  99.0541 0.5 13
  100.0193 7.1 197
  101.0389 3.6 99
  101.0585 0.6 16
  102.0353 0.8 22
  102.0472 0.6 16
  104.0498 0.7 19
  105.0128 0.8 22
  106.0217 1.9 52
  107.0295 19 527
  107.0618 0.5 13
  108.0232 1 27
  108.0371 3.7 102
  109.045 1.9 52
  110.0164 0.8 22
  111.0235 0.5 13
  112.0283 0.4 11
  113.0382 3.2 88
  114.0335 1.3 36
  115.0542 1.1 30
  117.0147 0.7 19
  117.0588 0.9 24
  118.0229 0.6 16
  119.0283 2.9 80
  120.0379 3 83
  121.0446 0.5 13
  122.0147 3.6 99
  122.039 1.4 38
  122.0581 0.5 13
  123.0106 3 83
  123.0219 7.9 219
  123.0459 0.7 19
  124.0186 11.1 308
  125.0385 5.7 158
  126.0334 6.9 191
  127.0409 0.5 13
  127.0528 1.1 30
  128.0495 0.6 16
  129.0474 0.6 16
  131.0289 7.7 213
  132.0333 3.2 88
  133.0451 17.2 477
  133.0718 0.5 13
  134.0397 6.3 174
  135.0471 1.6 44
  137.0396 4.2 116
  137.0647 0.8 22
  138.0469 5.3 147
  139.0538 5.1 141
  140.049 2.6 72
  141.0144 0.6 16
  142.0215 0.6 16
  143.0293 2.1 58
  144.0362 7.7 213
  145.0311 1 27
  145.0437 3.4 94
  146.0144 0.5 13
  146.0412 8.2 227
  147.0229 2.1 58
  147.0446 1.4 38
  148.0239 1.4 38
  148.0557 2.1 58
  149.0389 6.5 180
  150.0466 7.6 210
  151.0323 1 27
  151.0549 5.5 152
  151.0826 0.4 11
  152.0612 4 111
  153.0598 0.6 16
  154.0391 2.2 61
  154.0647 0.5 13
  155.0284 3 83
  156.0363 3.7 102
  157.0458 36 999
  157.0728 0.9 24
  158.041 22.9 635
  159.0486 1.1 30
  161.0386 3.4 94
  162.0431 4.6 127
  163.0543 8.9 246
  163.0818 0.5 13
  164.0501 15 416
  165.0575 2 55
  165.0708 1.2 33
  166.0649 0.9 24
  167.0293 1.9 52
  168.0371 14 388
  169.0451 9.5 263
  170.0532 13 360
  171.0473 4.4 122
  171.068 0.6 16
  172.0333 0.4 11
  172.0572 2.1 58
  173.0437 2 55
  174.0378 3.1 86
  175.0424 2.6 72
  176.0507 1.8 49
  177.056 2 55
  178.0645 2.5 69
  179.0304 1.2 33
  179.0625 0.5 13
  180.0369 2.9 80
  181.0455 26.9 746
  182.045 17.8 493
  183.0596 8.4 233
  184.0563 23.6 654
  184.0846 0.5 13
  185.0641 7.3 202
  185.0918 0.4 11
  186.0571 0.7 19
  187.0453 0.6 16
  188.0492 8.9 246
  189.0568 3.6 99
  190.0665 3 83
  191.0594 0.7 19
  191.0738 0.6 16
  192.0382 2.7 74
  192.0689 0.6 16
  193.0316 1.2 33
  193.0446 0.7 19
  194.0423 3.1 86
  195.049 6.5 180
  196.0555 3.3 91
  197.0607 2.5 69
  198.0727 3.1 86
  199.0421 1.9 52
  199.0681 0.8 22
  200.0507 0.6 16
  201.06 0.6 16
  203.063 0.5 13
  204.0547 0.5 13
  206.0402 3.1 86
  207.0481 4.3 119
  208.0568 24.4 677
  209.0625 10.8 299
  210.0595 6 166
  211.0665 1.8 49
  216.067 0.7 19
  219.0489 2.5 69
  220.0422 0.4 11
  220.0645 0.5 13
  221.0533 1 27
  222.0518 0.7 19
  223.0679 3.9 108
  224.0764 1.3 36
  233.052 1.7 47
  234.0586 1.5 41
  235.0693 1.6 44
  236.0734 1.3 36
  237.0798 0.4 11
//