ACCESSION: MSBNK-UoB-XB000105
RECORD_TITLE: sunitinib_BTP_M14; 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 16762
CH$NAME: sunitinib_BTP_M14
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C20H21FN4O3
CH$EXACT_MASS: 384.1598
CH$SMILES: CCNC(C/N=C(O)/C1=C(C)NC(/C=C2C3=C(NC/2=O)C=CC(F)=C3)=C1C)=O
CH$IUPAC: InChI=1S/C20H21FN4O3/c1-4-22-17(26)9-23-20(28)18-10(2)16(24-11(18)3)8-14-13-7-12(21)5-6-15(13)25-19(14)27/h5-8,24H,4,9H2,1-3H3,(H,22,26)(H,23,28)(H,25,27)/b14-8-
CH$LINK: INCHIKEY
RLZXDWFMBVCZEM-ZSOIEALJSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.012 min
MS$FOCUSED_ION: BASE_PEAK 385.1669
MS$FOCUSED_ION: PRECURSOR_M/Z 385.167
MS$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: splash10-001i-1590000000-fc8503bf9f13e9e1f3d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 2.1
59.0492 C3H7O+ 1 59.0491 0.88
65.0385 FH4N3+ 2 65.0384 1.38
65.0386 C5H5+ 2 65.0386 -0.05
67.0541 FH6N3+ 2 67.054 0.85
75.0227 CH2FN3+ 2 75.0227 -0.96
79.0539 CH6FN3+ 2 79.054 -1.09
81.0696 CH8FN3+ 2 81.0697 -0.81
91.054 C2H6FN3+ 2 91.054 -0.46
95.0489 CH6FN3O+ 2 95.0489 -0.56
95.0853 C2H10FN3+ 2 95.0853 -0.33
133.0448 C9H6F+ 1 133.0448 0.15
146.0403 C9H5FN+ 1 146.0401 1.4
148.0557 C9H7FN+ 1 148.0557 -0.14
150.0349 C8H5FNO+ 1 150.035 -0.72
157.0448 C11H6F+ 1 157.0448 -0.34
157.045 C11H6F+ 1 157.0448 1.46
158.04 C10H5FN+ 1 158.0401 -0.28
163.0544 C13H7+ 2 163.0542 1.28
164.049 C7H5FN4+ 2 164.0493 -1.95
164.05 C12H6N+ 3 164.0495 3.25
170.0528 C12H7F+ 1 170.0526 0.71
172.056 C11H7FN+ 1 172.0557 1.81
181.0449 C13H6F+ 1 181.0448 0.51
183.0603 C13H8F+ 1 183.0605 -1.06
183.0607 C13H8F+ 1 183.0605 1.48
184.055 C12H7FN+ 1 184.0557 -3.73
184.0555 C12H7FN+ 1 184.0557 -0.91
185.0632 C12H8FN+ 1 185.0635 -1.57
185.0637 C12H8FN+ 1 185.0635 0.95
186.0705 C12H9FN+ 1 186.0714 -4.75
186.0715 C12H9FN+ 1 186.0714 0.54
186.0722 C12H9FN+ 1 186.0714 4.56
189.0456 C10H6FN2O+ 2 189.0459 -1.45
189.046 C10H6FN2O+ 1 189.0459 0.9
190.0653 C14H8N+ 2 190.0651 0.88
190.0661 C11H9FNO+ 1 190.0663 -0.72
195.0478 C13H6FN+ 1 195.0479 -0.32
196.0548 C13H7FN+ 1 196.0557 -4.54
196.0555 C13H7FN+ 1 196.0557 -0.88
198.0713 C13H9FN+ 1 198.0714 -0.11
198.072 C13H9FN+ 1 198.0714 3.05
200.0867 C13H11FN+ 1 200.087 -1.27
208.0555 C14H7FN+ 1 208.0557 -0.78
208.056 C14H7FN+ 1 208.0557 1.64
209.063 C14H8FN+ 1 209.0635 -2.67
209.0634 C14H8FN+ 1 209.0635 -0.84
209.0639 C14H8FN+ 1 209.0635 1.82
210.0705 C14H9FN+ 1 210.0714 -3.89
210.0713 C14H9FN+ 1 210.0714 -0.04
210.0717 C14H9FN+ 1 210.0714 1.88
211.0665 C13H8FN2+ 1 211.0666 -0.66
214.0661 C13H9FNO+ 2 214.0663 -0.91
214.0666 C13H9FNO+ 1 214.0663 1.52
227.0978 C14H12FN2+ 1 227.0979 -0.46
236.0742 C15H9FN2+ 1 236.0744 -0.77
237.0814 C15H10FN2+ 1 237.0823 -3.7
237.0821 C15H10FN2+ 1 237.0823 -0.68
237.0827 C15H10FN2+ 1 237.0823 1.96
238.0661 C15H9FNO+ 2 238.0663 -0.56
238.0666 C15H9FNO+ 1 238.0663 1.3
239.0611 C14H8FN2O+ 2 239.0615 -1.63
240.0686 C17H8N2+ 2 240.0682 1.73
240.0692 C14H9FN2O+ 2 240.0693 -0.49
253.0769 C15H10FN2O+ 2 253.0772 -0.95
255.0925 C15H12FN2O+ 2 255.0928 -1.12
283.0877 C16H12FN2O2+ 2 283.0877 -0.09
284.0905 C14H12N4O3+ 1 284.0904 0.54
284.091 C14H12N4O3+ 1 284.0904 2.05
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
55.0543 5990.3 35
59.0492 10176.7 60
65.0385 7320.9 43
65.0386 8393.4 50
67.0541 7744.9 46
75.0227 7245.7 43
79.0539 6081.9 36
81.0696 5073.9 30
91.054 6221.4 37
95.0489 6311.3 37
95.0853 4368.8 26
133.0448 9743.4 58
146.0403 7556.6 45
148.0557 8283.7 49
150.0349 7565.8 45
157.0448 8525.2 50
157.045 8723.5 52
158.04 7282 43
163.0544 7492.5 44
164.049 8436.7 50
164.05 7789.2 46
170.0528 6216 37
172.056 9770.6 58
181.0449 7088.5 42
183.0603 9303.2 55
183.0607 12381.5 73
184.055 11660.7 69
184.0555 9842.4 58
185.0632 14181.3 84
185.0637 17863.5 106
186.0705 9055.6 53
186.0715 10818.6 64
186.0722 11320 67
189.0456 12260.2 73
189.046 10085.6 60
190.0653 8182.8 48
190.0661 8237.5 49
195.0478 7174.3 42
196.0548 9520.3 56
196.0555 6796.2 40
198.0713 8170.7 48
198.072 8523.2 50
200.0867 8749.5 52
208.0555 10734.7 63
208.056 10048.9 59
209.063 12702.6 75
209.0634 20477 122
209.0639 14401.4 85
210.0705 11481.3 68
210.0713 20531.6 122
210.0717 22454.7 133
211.0665 5896.1 35
214.0661 11142.6 66
214.0666 9213.4 54
227.0978 8856.2 52
236.0742 7559.8 45
237.0814 8416.3 50
237.0821 10445 62
237.0827 10239.5 61
238.0661 18583.3 110
238.0666 15295.9 91
239.0611 7723.8 46
240.0686 7000 41
240.0692 9503.3 56
253.0769 8719.3 51
255.0925 8367.9 49
283.0877 167590.6 999
284.0905 29488.8 175
284.091 31164.9 185
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