ACCESSION: MSBNK-UoB-XB000111
RECORD_TITLE: sunitinib_BTP_M6; 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 21786
CH$NAME: sunitinib_BTP_M6
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C28H35FN4O8
CH$EXACT_MASS: 574.2439
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 0.105 min
MS$FOCUSED_ION: BASE_PEAK 575.2511
MS$FOCUSED_ION: PRECURSOR_M/Z 575.2512
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$SPLASH: splash10-003r-0292120000-e1eba911d0cb87d6f992
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
100.1117 CH13FN4+ 2 100.1119 -1.52
148.0555 C9H7FN+ 1 148.0557 -1.28
150.035 C8H5FNO+ 1 150.035 0.04
183.0605 C13H8F+ 2 183.0605 0.03
183.0609 C4H11N2O6+ 2 183.0612 -1.59
185.0637 C12H8FN+ 2 185.0635 0.7
186.071 C12H9FN+ 1 186.0714 -1.92
186.0717 C12H9FN+ 2 186.0714 1.93
189.0457 CH9N4O7+ 2 189.0466 -4.62
189.0462 CH9N4O7+ 2 189.0466 -2.04
189.0471 CH9N4O7+ 2 189.0466 2.96
190.0652 C14H8N+ 2 190.0651 0.32
198.0716 C13H9FN+ 2 198.0714 1.47
200.0873 C13H11FN+ 2 200.087 1.43
209.0633 C14H8FN+ 2 209.0635 -1.17
210.0712 C14H9FN+ 2 210.0714 -0.62
212.0736 C13H9FN2+ 1 212.0744 -3.69
214.066 C13H9FNO+ 4 214.0663 -1.33
214.0663 C13H9FNO+ 2 214.0663 0.38
224.0737 C14H9FN2+ 1 224.0744 -3.04
225.08 C11H12FNO3+ 1 225.0796 1.72
225.0816 C14H10FN2+ 1 225.0823 -2.7
227.0976 C14H12FN2+ 2 227.0979 -1.53
228.0809 C17H10N+ 3 228.0808 0.68
228.0819 C14H11FNO+ 3 228.0819 -0.05
236.0743 C15H9FN2+ 2 236.0744 -0.71
237.082 C15H10FN2+ 2 237.0823 -1
238.0662 C15H9FNO+ 3 238.0663 -0.3
238.0671 C6H12N3O7+ 3 238.067 0.51
239.0643 C7H13NO8+ 2 239.0636 2.88
239.0652 C10H11N2O5+ 1 239.0662 -4.41
239.0663 C10H11N2O5+ 2 239.0662 0.25
240.066 C11H11FNO4+ 3 240.0667 -2.73
240.0673 C11H11FNO4+ 2 240.0667 2.6
240.0687 C17H8N2+ 2 240.0682 1.92
253.0768 C15H10FN2O+ 3 253.0772 -1.52
254.0832 C18H10N2+ 2 254.0838 -2.66
255.0925 C15H12FN2O+ 3 255.0928 -1.27
282.1042 C21H14O+ 3 282.1039 1.06
283.0877 C16H12FN2O2+ 3 283.0877 -0.25
284.0909 C14H12N4O3+ 4 284.0904 1.89
307.0876 C18H12FN2O2+ 3 307.0877 -0.34
325.0974 C21H13N2O2+ 2 325.0972 0.72
326.1299 C18H17FN3O2+ 4 326.1299 -0.22
326.1308 C20H19FO3+ 3 326.1313 -1.34
327.1322 C12H22FNO8+ 3 327.1324 -0.57
327.1341 C18H19N2O4+ 2 327.1339 0.47
368.14 C20H19FN3O3+ 3 368.1405 -1.46
368.1409 C25H20O3+ 4 368.1407 0.49
369.1434 C20H21N2O5+ 3 369.1445 -3.03
459.1196 C22H20FN2O8+ 3 459.1198 -0.51
460.1209 C26H19FNO6+ 1 460.1191 3.96
502.1624 C24H25FN3O8+ 3 502.162 0.66
503.1636 C28H24FN2O6+ 1 503.1613 4.63
575.2512 C28H36FN4O8+ 1 575.2512 0.1
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
100.1117 25367.3 49
148.0555 19341.2 37
150.035 18081.9 35
183.0605 86846 169
183.0609 29892.9 58
185.0637 61275.8 119
186.071 64989.8 126
186.0717 42416.8 82
189.0457 28626.4 55
189.0462 74909.3 146
189.0471 4029.4 7
190.0652 15199.3 29
198.0716 25925.5 50
200.0873 38156 74
209.0633 75024.8 146
210.0712 111290.8 217
212.0736 19571 38
214.066 84594.4 165
214.0663 39785.4 77
224.0737 15986.9 31
225.08 29954.9 58
225.0816 26173.4 51
227.0976 76683.1 149
228.0809 19284.5 37
228.0819 30201.2 59
236.0743 22269.7 43
237.082 56840.8 111
238.0662 119287.1 233
238.0671 55320.2 108
239.0643 27017.5 52
239.0652 33467.6 65
239.0663 53044.5 103
240.066 41310.1 80
240.0673 76482.9 149
240.0687 49507.9 96
253.0768 30090.6 58
254.0832 12886.4 25
255.0925 79679.2 155
282.1042 26741.2 52
283.0877 511225.6 999
284.0909 90007.2 175
307.0876 45854.5 89
325.0974 86773.1 169
326.1299 11933.9 23
326.1308 154578 302
327.1322 24059.6 47
327.1341 49619.7 96
368.14 67673.1 132
368.1409 44331.6 86
369.1434 19754.3 38
459.1196 276361.6 540
460.1209 9636.7 18
502.1624 165718.7 323
503.1636 40004.7 78
575.2512 230643.4 450
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