ACCESSION: MSBNK-BAFG-CSL2311108420
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0a59-1910000000-8ba05656f3364117d1f2
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
  42.0445 0.4 10
  51.0278 1.4 36
  57.0176 0.6 15
  63.0432 0.4 10
  65.0421 2.7 70
  65.0554 0.6 15
  66.0407 0.6 15
  73.0113 0.6 15
  74.0178 5.2 135
  75.026 12.3 319
  76.02 0.7 18
  77.0398 3.3 85
  78.0367 0.9 23
  80.0526 0.8 20
  81.0165 1.1 28
  83.031 4.5 117
  86.0151 0.9 23
  87.0242 1.3 33
  87.0332 0.5 13
  88.0357 0.6 15
  89.0393 2.3 59
  91.0542 0.7 18
  92.0523 0.5 13
  93.0136 0.9 23
  94.0227 0.8 20
  95.0299 7.2 187
  96.0242 0.5 13
  96.038 1.2 31
  97.0086 0.8 20
  98.0169 5.1 132
  98.0406 0.6 15
  99.0234 15.4 400
  100.0185 5.6 145
  101.0384 4.9 127
  102.0335 1.6 41
  104.0511 1 26
  105.0135 0.5 13
  106.0224 1.1 28
  106.0623 0.4 10
  107.0297 16.4 426
  108.0369 4.1 106
  108.0567 0.4 10
  109.0464 2.2 57
  110.0146 0.4 10
  111.0234 0.9 23
  113.0386 2.2 57
  114.0355 1.6 41
  115.0543 1.1 28
  117.0153 0.5 13
  117.0574 0.7 18
  118.0211 0.7 18
  118.064 0.5 13
  119.0291 2.7 70
  120.0352 4.5 117
  122.0142 2 52
  122.0404 1.9 49
  123.0219 8.1 210
  124.0182 8.4 218
  125.0401 6.4 166
  126.0337 8.8 228
  127.055 1.4 36
  128.0473 1.1 28
  128.0601 0.6 15
  131.0296 6.3 163
  132.0354 3.3 85
  132.0594 0.5 13
  133.0448 19.4 504
  134.0399 6.6 171
  135.0485 3.5 91
  137.0383 4 104
  137.0593 0.5 13
  138.0456 5.9 153
  139.0543 5 130
  140.0494 3.4 88
  141.0147 0.4 10
  142.021 0.4 10
  143.0287 1.4 36
  144.0241 2.4 62
  144.037 5.6 145
  144.0685 0.6 15
  145.0324 0.5 13
  145.0454 6.2 161
  146.0192 0.8 20
  146.0411 12.4 322
  147.0205 0.8 20
  147.0319 0.6 15
  147.0465 2.1 54
  148.0291 0.8 20
  148.0553 2.5 65
  149.0389 5.7 148
  150.0437 8.1 210
  151.0313 1.7 44
  151.0536 5.9 153
  152.0481 1.1 28
  152.0622 3.9 101
  153.0625 1.4 36
  154.0393 2.7 70
  154.0674 0.9 23
  155.0279 2.1 54
  156.036 2.3 59
  157.0454 38.4 999
  158.0413 25.8 671
  159.048 1.3 33
  159.0589 0.8 20
  160.0554 0.9 23
  161.0403 2 52
  161.0585 0.6 15
  162.0448 3.1 80
  163.0537 12.5 325
  164.0501 13.9 361
  165.0605 4.8 124
  166.0664 1.7 44
  167.0298 1.9 49
  167.0732 1 26
  168.0372 14.7 382
  168.0722 0.6 15
  169.0452 12.4 322
  170.0532 17.3 450
  171.0386 6.2 161
  171.0584 1.7 44
  172.0312 0.9 23
  172.0559 4.9 127
  173.0373 1.1 28
  173.0486 1 26
  174.0389 3.1 80
  175.0453 3.1 80
  176.0511 2.6 67
  177.0569 2.8 72
  178.0661 2.4 62
  178.0847 0.6 15
  179.0351 0.9 23
  179.0631 1 26
  180.0378 1.1 28
  180.047 0.5 13
  180.0811 0.5 13
  181.045 25.8 671
  182.0474 19.5 507
  183.0594 13.2 343
  184.0566 36.5 949
  184.0888 0.5 13
  185.0635 17.6 457
  186.0596 0.9 23
  187.0424 0.6 15
  188.0499 7.3 189
  189.0565 5.4 140
  189.0979 0.5 13
  190.0649 4.9 127
  191.0606 1.6 41
  191.073 1.1 28
  192.0359 2.8 72
  192.0653 0.8 20
  192.077 0.5 13
  193.0376 2.8 72
  194.0462 4.4 114
  195.0491 10.3 267
  196.056 4.9 127
  197.0593 4.3 111
  198.0722 5.8 150
  199.043 3.3 85
  200.0504 1.6 41
  201.0458 0.8 20
  202.0474 0.4 10
  203.0574 0.5 13
  205.0758 1.1 28
  206.0399 2.2 57
  207.048 3.5 91
  208.0566 34.3 892
  208.0843 1 26
  209.0635 17.8 463
  210.0609 10.3 267
  211.0674 3.8 98
  212.083 0.5 13
  215.0621 1.2 31
  216.0744 0.6 15
  218.0392 0.4 10
  219.0477 3.8 98
  220.0561 0.7 18
  221.0535 2.1 54
  223.0668 3.1 80
  224.0743 1.5 39
  225.0832 0.8 20
  233.05 0.8 20
  234.0585 2.3 59
  235.0665 1.6 41
  236.0739 2.8 72
  237.0838 1.8 46
  238.0798 0.8 20
  239.0595 0.9 23
  247.0691 0.5 13
//