ACCESSION: MSBNK-UoB-XB000109
RECORD_TITLE: sunitinib_BTP_M17; 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 21282
CH$NAME: sunitinib_BTP_M17
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C26H31FN4O8
CH$EXACT_MASS: 546.2126
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 0.110 min
MS$FOCUSED_ION: BASE_PEAK 547.2197
MS$FOCUSED_ION: PRECURSOR_M/Z 547.2199
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$SPLASH: splash10-0a59-0290400000-c1c22d53eaa61e6c0f35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
183.0608 C13H8F+ 2 183.0605 1.86
185.0637 C3H11N3O6+ 2 185.0642 -3.12
185.0646 C3H11N3O6+ 2 185.0642 1.83
186.0709 C12H9FN+ 1 186.0714 -2.5
189.0459 C10H6FN2O+ 2 189.0459 0.17
198.0716 C13H9FN+ 2 198.0714 1.28
209.0633 C14H8FN+ 2 209.0635 -0.99
210.0714 C14H9FN+ 2 210.0714 0.25
214.0659 C13H9FNO+ 4 214.0663 -1.66
214.0664 C13H9FNO+ 2 214.0663 0.73
227.0973 C14H12FN2+ 1 227.0979 -2.81
237.0817 C15H10FN2+ 1 237.0823 -2.29
237.083 C15H10FN2+ 3 237.0823 3.19
238.0662 C15H9FNO+ 3 238.0663 -0.3
239.0651 C10H11N2O5+ 1 239.0662 -4.92
240.0661 C14H10NO3+ 3 240.0655 2.28
240.0684 C17H8N2+ 2 240.0682 0.65
255.0926 C15H12FN2O+ 3 255.0928 -0.89
283.0876 C16H12FN2O2+ 3 283.0877 -0.58
284.0911 C11H13FN4O4+ 4 284.0915 -1.49
325.0985 C18H14FN2O3+ 2 325.0983 0.49
459.1195 C22H20FN2O8+ 2 459.1198 -0.68
460.1209 C26H19FNO6+ 1 460.1191 3.83
502.162 C24H25FN3O8+ 1 502.162 -0.06
547.2195 C26H32FN4O8+ 1 547.2199 -0.6
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
183.0608 7783.7 83
185.0637 12208.3 130
185.0646 9602 102
186.0709 7028.1 75
189.0459 10306.8 110
198.0716 6575.9 70
209.0633 13001.7 138
210.0714 11945.7 127
214.0659 8659.3 92
214.0664 9630.6 102
227.0973 7576.6 80
237.0817 7160.1 76
237.083 8961.2 95
238.0662 15373.3 164
239.0651 7334.6 78
240.0661 8405.5 89
240.0684 6061.5 64
255.0926 10301.8 109
283.0876 93594.8 999
284.0911 15710.3 167
325.0985 8306.4 88
459.1195 92935.6 991
460.1209 8558.7 91
502.162 10216 109
547.2195 8047.2 85
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