ACCESSION: MSBNK-BAFG-CSL2311108428
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0bu9-0960000000-138d129ee7c4198a09ee
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  65.0427 3.5 35
  75.0259 1.4 14
  77.0405 1.3 13
  89.0396 1.2 12
  92.051 1.9 19
  94.065 1 10
  95.0299 3.2 32
  99.0241 2 20
  101.0394 1.4 14
  104.0494 2.2 22
  106.0661 1.4 14
  107.0297 2.3 23
  108.0405 1.8 18
  109.0468 1.7 17
  115.0521 1.1 11
  116.0488 1.4 14
  117.0572 1.7 17
  119.0287 1.1 11
  119.0591 1.3 13
  122.0395 7.1 71
  124.0173 1 10
  125.0377 1 10
  126.0339 3.5 35
  127.0508 1.2 12
  128.0487 1.3 13
  131.0278 1.1 11
  133.0441 11.9 120
  134.0393 3.9 39
  134.0581 1 10
  135.0468 5.9 59
  136.0566 1.6 16
  138.0441 1.2 12
  139.0538 4.1 41
  140.0489 2.6 26
  144.0274 2.2 22
  145.0445 4.4 44
  146.0399 16.6 167
  147.0478 4.6 46
  148.0558 11.3 114
  149.0385 3.1 31
  150.0356 9.8 98
  151.0285 1.3 13
  151.0539 4.4 44
  152.0615 3.6 36
  153.0691 2 20
  154.04 1.6 16
  157.0445 11.1 112
  158.0398 10 100
  159.0601 5.1 51
  160.055 5.3 53
  161.0612 2.4 24
  162.0354 2.1 21
  163.0543 6 60
  164.0496 4.5 45
  165.0643 5.9 59
  166.0659 3.4 34
  168.0376 3.2 32
  169.0448 23.5 237
  170.0517 13 131
  171.0368 29.9 301
  172.0559 12 121
  173.0483 4.6 46
  174.0346 5.9 59
  175.0496 2.6 26
  176.0502 7.7 77
  177.0576 2.9 29
  178.066 2 20
  179.0697 1.7 17
  180.0812 3.2 32
  181.0441 3.7 37
  182.0517 12 121
  183.061 48.7 491
  184.056 32.8 330
  185.0642 86.6 873
  186.0711 11.8 119
  187.0648 2.1 21
  188.0508 4.4 44
  189.05 10.6 106
  190.066 17.7 178
  191.0659 5.6 56
  192.0693 3.7 37
  193.0462 8 80
  193.073 1.7 17
  194.0416 5.1 51
  195.0484 19.9 200
  196.0564 22.4 226
  197.0595 12.7 128
  198.0718 13.4 135
  199.0436 2 20
  199.0793 5.4 54
  200.0508 16 161
  200.0864 6.3 63
  201.0588 1.8 18
  204.0563 1.5 15
  205.0767 2.2 22
  206.0852 2.7 27
  207.0921 2.6 26
  208.0564 25.6 258
  209.0646 99 999
  209.1032 1.3 13
  210.0711 40.2 405
  211.0678 29.4 296
  212.0529 1.5 15
  212.0787 12.2 123
  213.0579 5.8 58
  213.0803 3.2 32
  214.0664 3.1 31
  215.062 2.9 29
  216.0683 2.2 22
  217.077 1.6 16
  219.0481 12.2 123
  220.0554 13.5 136
  221.0523 8.3 83
  222.0601 8.1 81
  223.0673 5.2 52
  224.0759 8.1 81
  225.0811 9.6 96
  226.0674 2.3 23
  226.0895 3.7 37
  227.0707 1.2 12
  227.0988 4.5 45
  228.0554 1.2 12
  228.0772 2.8 28
  234.0603 2.2 22
  235.0676 9 90
  236.0752 15.3 154
  237.0832 22.5 227
  238.0726 19.6 197
  239.0624 21.9 220
  240.0691 5.2 52
  248.0595 1.4 14
  249.0729 1.9 19
  250.0885 1.2 12
  252.0694 1 10
  253.0767 8.3 83
  255.093 2.3 23
  265.0774 2.2 22
//