ACCESSION: MSBNK-BAFG-CSL2311108431
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0a5i-0940000000-c1d16ef744843fa86a56
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  65.0414 3.1 37
  74.0195 1.3 15
  75.0259 3.9 47
  77.0406 1.7 20
  80.0533 1.1 13
  83.03 1.1 13
  89.0392 1.4 17
  91.056 1 12
  92.0486 1.6 19
  95.03 5.1 62
  98.0141 1.4 17
  99.0238 4 49
  100.0169 1.1 13
  100.1127 1.1 13
  101.0373 1.9 23
  102.0353 0.9 11
  104.05 1.9 23
  107.0281 4.7 57
  108.0354 2.3 28
  109.0435 1.9 23
  115.0539 1.2 14
  117.0588 1.6 19
  119.0285 2.7 33
  119.0598 1.3 15
  120.0394 2.1 25
  121.0439 0.9 11
  122.039 6 73
  123.0232 2 24
  124.0179 2 24
  125.0388 2.7 33
  126.0322 6.7 82
  127.0538 0.9 11
  128.0513 1.4 17
  131.0307 1.2 14
  132.0403 1.6 19
  133.0442 17.9 219
  134.0411 6.1 74
  135.0471 5.8 71
  136.0526 0.9 11
  137.0379 1.1 13
  138.0441 3 36
  139.0527 6.5 79
  140.0489 4.7 57
  144.0255 3.9 47
  145.0446 6.4 78
  146.0392 19.5 239
  147.0474 5.1 62
  148.0555 10 122
  149.0373 5.3 64
  150.0358 7.7 94
  151.0311 2 24
  151.053 6 73
  152.0588 5.3 64
  153.0678 2 24
  154.039 2.9 35
  154.0612 1.2 14
  156.0372 1.1 13
  157.0439 19.5 239
  158.0404 15.8 193
  159.0577 6.6 80
  160.0546 3 36
  161.0495 1 12
  161.0623 1.3 15
  162.0386 2.6 31
  163.0529 9.8 120
  164.0492 8.6 105
  165.0624 7.1 87
  166.0651 3.3 40
  167.0314 1.5 18
  167.0715 1.4 17
  168.0364 6.5 79
  169.0443 22.3 273
  170.0513 19.8 242
  171.0361 25.6 313
  172.0285 1.4 17
  172.0548 9.6 117
  173.0395 5.8 71
  174.0348 4.6 56
  174.0672 1.3 15
  175.0481 3.3 40
  176.0485 5.8 71
  177.0572 2.8 34
  178.0644 3.4 41
  179.068 1.6 19
  180.0791 2.8 34
  181.0438 8.1 99
  182.0515 18.6 227
  183.0594 41.4 507
  184.0552 41.7 511
  185.0632 76.1 932
  186.0697 7.7 94
  187.0664 1.8 22
  188.049 3.6 44
  189.0533 8.5 104
  190.065 14.6 178
  191.0642 6.4 78
  192.0347 1.5 18
  192.0691 2.9 35
  193.0425 6.9 84
  193.0752 1 12
  194.0406 6.1 74
  195.0474 22.9 280
  196.0548 15.3 187
  197.0589 10.7 131
  198.0706 15.2 186
  199.0407 2.7 33
  199.0743 5.7 69
  200.0481 11.2 137
  200.0841 3.4 41
  201.0585 1.1 13
  203.0658 1.1 13
  204.0563 1.2 14
  205.076 2.8 34
  206.0838 1.2 14
  207.0459 1.7 20
  207.094 0.8 9
  208.055 41.5 508
  209.0635 81.5 999
  210.0682 24 294
  211.0667 27.4 335
  212.0504 2.4 29
  212.0768 6 73
  213.0569 2.5 30
  213.0833 1.5 18
  214.0659 1.1 13
  215.0591 2.2 26
  216.0683 1.6 19
  217.0746 1.4 17
  218.0733 1.2 14
  219.0474 13.2 161
  220.0551 7.2 88
  221.0511 7 85
  222.0579 6.1 74
  223.0648 6.1 74
  224.0732 6.3 77
  225.0821 6.3 77
  226.0631 1.2 14
  226.0879 1.7 20
  227.0964 1.6 19
  228.0617 1.4 17
  234.057 4.1 50
  235.0664 6.3 77
  236.0734 11.6 142
  237.0812 12.7 155
  238.0752 8.5 104
  239.0618 13.2 161
  240.0676 1.9 23
  241.0803 0.8 9
  248.0633 1 12
  252.0711 0.9 11
  253.0771 4.5 55
//