ACCESSION: MSBNK-UoB-XB000112
RECORD_TITLE: sunitinib_BTP_M7; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.20
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3)
COMMENT: INTERNAL_ID 22061
CH$NAME: sunitinib_BTP_M7
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C28H35FN4O9
CH$EXACT_MASS: 590.2388
CH$SMILES: N/A
CH$IUPAC: N/A
AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.108 min
MS$FOCUSED_ION: BASE_PEAK 591.246
MS$FOCUSED_ION: PRECURSOR_M/Z 591.2461
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-0005-0191110000-1bed850fb52700b81639
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0604 C2H7N2+ 1 59.0604 -0.07
60.0557 CH6N3+ 1 60.0556 0.64
100.1119 CH13FN4+ 2 100.1119 0.23
171.0607 C12H8F+ 2 171.0605 1.36
178.0651 C13H8N+ 2 178.0651 0.04
184.0545 H12N2O9+ 1 184.0537 4.17
184.0555 C12H7FN+ 2 184.0557 -1
184.056 C12H7FN+ 2 184.0557 1.49
195.0909 C13H11N2+ 2 195.0917 -4.21
195.0919 C13H11N2+ 2 195.0917 1.15
198.0715 C13H9FN+ 2 198.0714 0.74
201.0582 C12H8FNO+ 3 201.0584 -1.1
202.0653 C12H9FNO+ 3 202.0663 -4.98
202.066 C12H9FNO+ 3 202.0663 -1.13
202.0667 C12H9FNO+ 2 202.0663 2.19
205.0407 C10H6FN2O2+ 3 205.0408 -0.63
205.0409 C10H6FN2O2+ 2 205.0408 0.75
208.0552 C14H7FN+ 1 208.0557 -2.65
208.0556 C14H7FN+ 2 208.0557 -0.7
208.0564 C14H7FN+ 2 208.0557 3.55
216.0807 C16H10N+ 2 216.0808 -0.14
216.0818 C13H11FNO+ 3 216.0819 -0.77
216.0824 C4H14N3O7+ 2 216.0826 -1.08
223.0858 C8H14FNO5+ 2 223.0851 3.33
225.0818 C14H10FN2+ 1 225.0823 -1.99
226.0663 C14H9FNO+ 2 226.0663 0.12
230.0613 C4H12N3O8+ 2 230.0619 -2.47
230.0624 C4H12N3O8+ 3 230.0619 2.1
243.0927 C14H12FN2O+ 3 243.0928 -0.53
243.0931 C14H12FN2O+ 2 243.0928 1.04
244.0754 C12H9FN4O+ 3 244.0755 -0.17
253.0768 C15H10FN2O+ 3 253.0772 -1.37
253.0777 C6H13N4O7+ 2 253.0779 -0.61
254.0607 C15H9FNO2+ 4 254.0612 -1.79
254.0613 C15H9FNO2+ 2 254.0612 0.64
255.0588 C7H13NO9+ 2 255.0585 1.13
256.0633 C17H8N2O+ 2 256.0631 0.9
256.0642 C14H9FN2O2+ 3 256.0643 -0.04
271.0867 C18H11N2O+ 2 271.0866 0.51
271.0873 C15H12FN2O2+ 3 271.0877 -1.57
298.0976 C21H14O2+ 3 298.0988 -4.22
298.0986 C21H14O2+ 4 298.0988 -0.64
298.1002 C21H14O2+ 3 298.0988 4.48
299.0825 C16H12FN2O3+ 3 299.0826 -0.39
300.0858 C14H12N4O4+ 4 300.0853 1.65
342.1246 C18H17FN3O3+ 4 342.1248 -0.59
343.1278 C12H22FNO9+ 3 343.1273 1.31
343.1285 C18H19N2O5+ 3 343.1288 -1.13
415.2137 C24H30FNO4+ 5 415.2153 -3.9
415.2165 C24H30FNO4+ 2 415.2153 2.9
416.218 C22H30N3O5+ 4 416.218 -0.05
475.1149 C22H20FN2O9+ 3 475.1147 0.36
476.1157 C26H19FNO7+ 1 476.114 3.65
518.1573 C24H25FN3O9+ 3 518.1569 0.66
519.1581 C28H24FN2O7+ 1 519.1562 3.59
519.162 C27H25N3O8+ 1 519.1636 -3.1
591.246 C28H36FN4O9+ 1 591.2461 -0.06
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
59.0604 7156 10
60.0557 8333.8 12
100.1119 18510.9 28
171.0607 22905.7 34
178.0651 20292 30
184.0545 112644.8 171
184.0555 48546.5 73
184.056 22710.2 34
195.0909 59175.2 89
195.0919 33101.4 50
198.0715 50185.9 76
201.0582 32335.2 49
202.0653 38984.7 59
202.066 40033.9 60
202.0667 30353.9 46
205.0407 44361.7 67
205.0409 58980.1 89
208.0552 59700.7 90
208.0556 50954.9 77
208.0564 13659.5 20
216.0807 8830.1 13
216.0818 43020.5 65
216.0824 33860.4 51
223.0858 25354.5 38
225.0818 23387.8 35
226.0663 59579.9 90
230.0613 36256.1 55
230.0624 66832.2 101
243.0927 33263.1 50
243.0931 28725.3 43
244.0754 23562.6 35
253.0768 41332 62
253.0777 16406.3 24
254.0607 109664.9 166
254.0613 18659.4 28
255.0588 33169.8 50
256.0633 25965.7 39
256.0642 52639.9 79
271.0867 12577.3 19
271.0873 58897 89
298.0976 26765.4 40
298.0986 39931.7 60
298.1002 35460.5 53
299.0825 657989.6 999
300.0858 113045.2 171
342.1246 162358 246
343.1278 57673.3 87
343.1285 17065.5 25
415.2137 49898.6 75
415.2165 12250.4 18
416.218 27277.9 41
475.1149 187291.1 284
476.1157 10092.7 15
518.1573 82103.9 124
519.1581 12793.6 19
519.162 42942 65
591.246 174749.1 265
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