MassBank Record: EQ284251



 Deferasirox; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ284251
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2842

CH$NAME: Deferasirox CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H15N3O4 CH$EXACT_MASS: 373.10626 CH$SMILES: OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O CH$IUPAC: InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) CH$LINK: CAS 201530-41-8 CH$LINK: KEGG D03669 CH$LINK: PUBCHEM CID:5493381 CH$LINK: INCHIKEY BOFQWVMAQOTZIW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10770206
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 372.0991 MS$FOCUSED_ION: PRECURSOR_M/Z 372.099 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00fr-0009000000-e67e7fa4d17d7f182c35 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0295 C7H4NO- 1 118.0298 -3.03 133.0407 C7H5N2O- 1 133.0407 -0.2 209.0722 C13H9N2O- 1 209.072 0.64 252.0772 C14H10N3O2- 1 252.0779 -2.46 310.1001 C20H12N3O- 1 310.0986 4.92 328.109 C20H14N3O2- 1 328.1092 -0.43 372.0988 C21H14N3O4- 1 372.099 -0.54 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 118.0295 416072.6 7 133.0407 328403.6 5 209.0722 88289.1 1 252.0772 702906.3 11 310.1001 140788.1 2 328.109 48719705.9 825 372.0988 58946422.1 999 //