ACCESSION: MSBNK-BAFG-CSL2311108424
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0a59-2900000000-959f98c04b5294781c0d
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  51.0267 2.1 61
  51.0369 0.6 17
  57.0176 2 58
  65.0426 2.1 61
  65.0554 0.5 14
  73.009 0.9 26
  74.0185 9.2 270
  74.0483 0.5 14
  75.0264 17.5 514
  76.0209 1 29
  77.0407 2.2 64
  78.0368 0.8 23
  78.0501 0.5 14
  80.0527 0.6 17
  81.0169 3.4 99
  83.0313 6.4 188
  86.0173 1.3 38
  87.024 3.3 96
  88.0199 0.6 17
  88.032 1 29
  89.0397 3.2 94
  90.046 0.4 11
  93.015 1.8 52
  94.0239 1.5 44
  95.0295 5.3 155
  95.0493 0.4 11
  96.0395 1.4 41
  97.0078 1.2 35
  98.0164 12.3 361
  99.0234 19.4 570
  100.0192 10 293
  101.0378 3.4 99
  102.0351 0.7 20
  102.048 0.7 20
  104.0481 0.4 11
  105.0147 1.4 41
  106.0221 1.8 52
  107.0297 20.1 590
  107.0639 0.8 23
  108.024 0.7 20
  108.0362 2.9 85
  109.0467 1.5 44
  110.0166 1.3 38
  111.0233 1.4 41
  112.0284 0.8 23
  113.0387 2.4 70
  114.0341 1.8 52
  114.0589 0.4 11
  115.0547 1.5 44
  117.013 0.6 17
  117.056 0.8 23
  118.0242 1.2 35
  119.0279 2.8 82
  120.0369 3.1 91
  122.0149 3.8 111
  122.0393 1.1 32
  123.0097 3.5 102
  123.0225 7.2 211
  124.0186 9.8 287
  125.0381 6 176
  126.0338 6.8 199
  127.055 0.9 26
  129.0468 0.5 14
  131.0286 10.5 308
  132.0253 1.9 55
  132.0364 2.3 67
  133.0443 16.4 481
  133.0902 0.8 23
  134.0403 2.9 85
  134.0791 0.4 11
  135.0477 1.5 44
  136.0287 0.6 17
  137.0378 5.4 158
  138.0308 0.7 20
  138.0455 4.8 141
  139.0536 4.2 123
  140.0495 2.9 85
  141.0224 0.6 17
  141.0494 0.7 20
  142.0216 0.8 23
  143.0281 1.3 38
  144.0364 7.1 208
  145.0402 3.5 102
  146.0143 1.4 41
  146.0416 5.4 158
  147.0201 1.9 55
  147.0486 0.7 20
  148.027 1.6 47
  148.0567 1.2 35
  149.0383 4.5 132
  150.0313 0.9 26
  150.0458 5.9 173
  151.054 3.7 108
  151.0783 0.5 14
  152.0603 2.8 82
  153.0604 0.5 14
  154.04 1.6 47
  155.0295 3.1 91
  156.0369 3.6 105
  157.0451 34 999
  158.0403 20.4 599
  158.0665 0.6 17
  161.0376 3.5 102
  162.0474 4 117
  163.0535 9.7 285
  163.0892 0.5 14
  164.0494 13.3 390
  165.0556 1.4 41
  165.0686 0.9 26
  166.0646 0.6 17
  167.0282 2.9 85
  168.0372 9.6 282
  169.0453 7.7 226
  169.0672 0.6 17
  170.0522 11.1 326
  171.0474 2.4 70
  172.0286 0.5 14
  172.0544 1.4 41
  173.042 1.1 32
  174.0394 2.1 61
  175.0422 2.5 73
  176.0492 1.4 41
  177.0593 1.8 52
  178.0672 1.7 49
  179.0294 1.1 32
  180.0363 4.7 138
  181.0444 24.3 713
  181.0761 0.7 20
  182.0417 13.7 402
  183.0546 6.6 193
  184.0565 14.4 423
  185.0638 4.2 123
  186.0556 0.4 11
  187.04 1.4 41
  188.0503 7.7 226
  189.0555 3 88
  190.0645 1.6 47
  191.0657 1.1 32
  192.0371 1.9 55
  193.034 2.2 64
  194.047 2 58
  195.0483 3.9 114
  196.0549 3.2 94
  197.064 2 58
  198.0686 1.7 49
  199.0414 1.2 35
  203.057 0.7 20
  205.0759 0.4 11
  206.0399 3.8 111
  207.049 5.3 155
  208.0553 13.8 405
  208.0806 0.4 11
  209.0602 5.4 158
  210.0604 3 88
  211.0697 1 29
  215.0583 0.5 14
  219.0489 1.4 41
  220.0473 0.8 23
  221.0588 0.6 17
  222.0482 0.5 14
  223.0664 2.3 67
  224.0732 0.5 14
  233.0513 0.8 23
  234.0563 1.9 55
  235.0675 0.7 20
  236.0792 0.7 20
//