ACCESSION: MSBNK-UoB-XB000110
RECORD_TITLE: sunitinib_BTP_M13; 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 Probable structure via diagnostic evidence (Level 2b)
COMMENT: INTERNAL_ID 21754
CH$NAME: sunitinib_BTP_M13
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C28H35FN4O9
CH$EXACT_MASS: 590.2388
CH$SMILES: O=C1NC(C=C(OC(C(C(OC2O)C(O)=O)O)C2O)C(F)=C3)=C3/C1=C/C4=C(C)C(C(NCCN(CC)CC)=O)=C(C)N4
CH$IUPAC: InChI=1S/C28H35FN4O9/c1-5-33(6-2)8-7-30-26(37)20-12(3)17(31-13(20)4)10-15-14-9-16(29)19(11-18(14)32-25(15)36)41-23-21(34)24(27(38)39)42-28(40)22(23)35/h9-11,21-24,28,31,34-35,40H,5-8H2,1-4H3,(H,30,37)(H,32,36)(H,38,39)/b15-10-
CH$LINK: INCHIKEY
OLBSUIITKHHXBA-GDNBJRDFSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.118 min
MS$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: splash10-053r-0191210000-a2c00d121ec101dee314
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
100.1119 CH13FN4+ 2 100.1119 -0.03
146.0602 C9H8NO+ 2 146.06 1.05
148.0392 C3H5FN4O2+ 2 148.0391 0.56
180.0809 C13H10N+ 2 180.0808 0.61
183.068 C12H9NO+ 2 183.0679 0.81
184.0759 C12H10NO+ 2 184.0757 0.93
187.0504 C10H7N2O2+ 2 187.0502 1.2
190.0655 C14H8N+ 3 190.0651 1.72
191.0737 C11H10FNO+ 3 191.0741 -2.25
198.0915 C13H12NO+ 3 198.0913 1.06
198.0919 C10H13FNO2+ 3 198.0925 -2.75
207.0677 C9H8FN4O+ 2 207.0677 0.22
207.0916 C14H11N2+ 1 207.0917 -0.26
208.0756 C14H10NO+ 2 208.0757 -0.33
209.0808 C11H13O4+ 2 209.0808 -0.16
210.076 C5H11FN4O4+ 2 210.0759 0.4
212.0701 C8H9FN4O2+ 3 212.0704 -1.23
212.0707 C13H10NO2+ 2 212.0706 0.38
216.0657 C12H10NO3+ 3 216.0655 0.9
225.102 C14H13N2O+ 1 225.1022 -1.06
225.1023 C14H13N2O+ 2 225.1022 0.46
226.0861 C9H11FN4O2+ 2 226.0861 0.24
226.087 C14H12NO2+ 4 226.0863 3.34
235.0865 C15H11N2O+ 1 235.0866 -0.24
236.0707 C15H10NO2+ 3 236.0706 0.23
236.0937 C15H12N2O+ 2 236.0944 -3.02
237.0654 C14H9N2O2+ 2 237.0659 -2.11
237.0675 C2H13N4O9+ 2 237.0677 -0.97
237.0689 C14H8FN3+ 2 237.0697 -3.11
238.0723 C8H13FNO6+ 1 238.0721 0.47
238.0733 C8H13FNO6+ 2 238.0721 4.7
253.0969 C15H13N2O2+ 1 253.0972 -1.03
280.1078 C16H14N3O2+ 3 280.1081 -0.75
280.1086 C16H14N3O2+ 3 280.1081 1.86
281.0919 C16H13N2O3+ 3 281.0921 -0.55
282.0952 C10H18O9+ 3 282.0945 2.19
324.1342 C18H18N3O3+ 4 324.1343 -0.32
325.1373 C24H18F+ 3 325.1387 -4.21
325.1382 C24H18F+ 3 325.1387 -1.67
325.1398 C24H18F+ 3 325.1387 3.3
397.223 C18H34FO8+ 6 397.2232 -0.48
397.2244 C19H30FN4O4+ 5 397.2246 -0.28
457.124 C22H21N2O9+ 1 457.1242 -0.42
458.1263 C26H19FN2O5+ 2 458.1273 -2.08
458.1273 C26H19FN2O5+ 1 458.1273 0.02
500.1659 C24H26N3O9+ 1 500.1664 -0.96
500.1668 C24H26N3O9+ 2 500.1664 0.84
501.1654 C25H26FN2O8+ 2 501.1668 -2.76
501.1686 C28H24FN3O5+ 2 501.1695 -1.68
501.1709 C28H24FN3O5+ 1 501.1695 2.95
501.1753 C24H27N3O9+ 2 501.1742 2.31
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
100.1119 12847.2 34
146.0602 10226.1 27
148.0392 13147.1 35
180.0809 21058.7 56
183.068 12747.4 34
184.0759 14237.7 38
187.0504 29639.5 79
190.0655 11089.7 29
191.0737 12173.3 32
198.0915 16662.6 44
198.0919 19923.1 53
207.0677 13621.1 36
207.0916 8191.9 22
208.0756 43520.3 117
209.0808 12412.2 33
210.076 9939.4 26
212.0701 24671.2 66
212.0707 19959.7 53
216.0657 10184.8 27
225.102 19605.4 52
225.1023 18158.9 49
226.0861 9769.6 26
226.087 17232.3 46
235.0865 20477.1 55
236.0707 32218 86
236.0937 16172.3 43
237.0654 10205.3 27
237.0675 20604.4 55
237.0689 11080.1 29
238.0723 12017.1 32
238.0733 20626.5 55
253.0969 33605.4 90
280.1078 11012.8 29
280.1086 15030.5 40
281.0919 370216.4 999
282.0952 61487.1 165
324.1342 70763.2 190
325.1373 16934.3 45
325.1382 13999.6 37
325.1398 22888.3 61
397.223 21914 59
397.2244 11090.7 29
457.124 127509.3 344
458.1263 24950.5 67
458.1273 52681.9 142
500.1659 60536.6 163
500.1668 45583.9 123
501.1654 20595.9 55
501.1686 23743.9 64
501.1709 14659.8 39
501.1753 9919.2 26
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