ACCESSION: MSBNK-UoB-XB000103
RECORD_TITLE: sunitinib_BTP_M11; 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 15590
CH$NAME: sunitinib_BTP_M11
CH$NAME: 2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]acetic acid
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C18H16FN3O4
CH$EXACT_MASS: 357.1125
CH$SMILES: OC(CNC(C1=C(C)NC(/C=C2C3=C(NC/2=O)C=CC(F)=C3)=C1C)=O)=O
CH$IUPAC: InChI=1S/C18H16FN3O4/c1-8-14(21-9(2)16(8)18(26)20-7-15(23)24)6-12-11-5-10(19)3-4-13(11)22-17(12)25/h3-6,21H,7H2,1-2H3,(H,20,26)(H,22,25)(H,23,24)/b12-6-
CH$LINK: PUBCHEM
CID:59069527
CH$LINK: INCHIKEY
PCPTUYGTADXVFI-SDQBBNPISA-N
CH$LINK: CHEMSPIDER
58972640
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 0.020 min
MS$FOCUSED_ION: BASE_PEAK 358.1196
MS$FOCUSED_ION: PRECURSOR_M/Z 358.1198
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$SPLASH: splash10-001i-0390000000-fcbd8f0926f33432a285
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0556 CH6N3+ 1 60.0556 0.13
183.0604 C13H8F+ 1 183.0605 -0.48
184.0557 C12H7FN+ 1 184.0557 0
185.0633 C12H8FN+ 1 185.0635 -1.11
185.0641 C12H8FN+ 1 185.0635 2.93
189.0457 C10H6FN2O+ 1 189.0459 -1.04
209.0631 C14H8FN+ 1 209.0635 -2.27
209.0636 C14H8FN+ 1 209.0635 0.54
210.071 C14H9FN+ 1 210.0714 -1.46
257.1077 C18H13N2+ 2 257.1073 1.43
282.0804 C16H11FN2O2+ 1 282.0799 1.57
283.0876 C16H12FN2O2+ 1 283.0877 -0.41
284.091 C16H14NO4+ 1 284.0917 -2.41
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
60.0556 4735.5 107
183.0604 4765.2 107
184.0557 3909.4 88
185.0633 5372 121
185.0641 8480.4 191
189.0457 4895 110
209.0631 5475.9 123
209.0636 6104.8 138
210.071 4834.6 109
257.1077 4590.2 103
282.0804 4253.9 96
283.0876 44190.5 999
284.091 7678 173
//
