MassBank Record: EQ284252



 Deferasirox; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ284252
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-004i-0109000000-f5f73c7f47b72dfe17b4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0346 C6H5O- 1 93.0346 0.23 102.0349 C7H4N- 1 102.0349 -0.52 118.0299 C7H4NO- 1 118.0298 0.36 132.0329 C7H4N2O- 1 132.0329 -0.09 133.0408 C7H5N2O- 1 133.0407 0.4 160.0516 C8H6N3O- 1 160.0516 -0.16 169.0657 C12H9O- 1 169.0659 -1.11 194.0611 C13H8NO- 1 194.0611 -0.14 209.072 C13H9N2O- 1 209.072 -0.37 234.0673 C14H8N3O- 1 234.0673 0.23 251.0696 C14H9N3O2- 1 251.07 -1.49 252.0777 C14H10N3O2- 1 252.0779 -0.44 310.0987 C20H12N3O- 1 310.0986 0.3 326.0938 C20H12N3O2- 1 326.0935 0.89 328.109 C20H14N3O2- 1 328.1092 -0.58 372.0988 C21H14N3O4- 1 372.099 -0.54 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 93.0346 304902.2 3 102.0349 86542.6 1 118.0299 3558249.5 41 132.0329 93853.7 1 133.0408 5814438.1 68 160.0516 295491.7 3 169.0657 136814.3 1 194.0611 322055.5 3 209.072 1447790.2 17 234.0673 171600.6 2 251.0696 222917.8 2 252.0777 7539792 88 310.0987 1697801.4 19 326.0938 699977.2 8 328.109 84814927.7 999 372.0988 991867.6 11 //