MassBank Record: EQ284255



 Deferasirox; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ284255
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-014i-0910000000-bbc4de8399359b50ab8d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.0349 C6H4N- 1 90.0349 0.08 93.0346 C6H5O- 1 93.0346 0.13 102.0349 C7H4N- 1 102.0349 -0.03 115.0303 C7H3N2- 1 115.0302 1.2 117.0461 C7H5N2- 1 117.0458 2.29 118.0299 C7H4NO- 1 118.0298 0.95 121.0295 C7H5O2- 1 121.0295 0.22 131.0376 C8H5NO- 1 131.0377 -0.63 132.033 C7H4N2O- 1 132.0329 0.37 133.0408 C7H5N2O- 1 133.0407 0.4 160.0517 C8H6N3O- 1 160.0516 0.4 166.0662 C12H8N- 1 166.0662 -0.32 169.0657 C12H9O- 1 169.0659 -0.88 180.0581 C13H8O- 1 180.0581 -0.02 191.0617 C13H7N2- 1 191.0615 1.3 194.0611 C13H8NO- 1 194.0611 -0.19 197.0611 C13H9O2- 1 197.0608 1.3 206.0609 C14H8NO- 1 206.0611 -1.3 209.0718 C13H9N2O- 1 209.072 -1.13 217.0644 C14H7N3- 1 217.0645 -0.76 218.0723 C14H8N3- 1 218.0724 -0.23 222.0559 C14H8NO2- 1 222.0561 -0.73 223.0641 C14H9NO2- 1 223.0639 0.91 234.0669 C14H8N3O- 1 234.0673 -1.65 252.0777 C14H10N3O2- 1 252.0779 -0.44 308.0832 C20H10N3O- 1 308.0829 0.96 328.1091 C20H14N3O2- 1 328.1092 -0.03 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 90.0349 1409900.8 25 93.0346 2471759.8 44 102.0349 230535.9 4 115.0303 217097.3 3 117.0461 612577.8 11 118.0299 55306277.9 999 121.0295 954951.7 17 131.0376 207986 3 132.033 1762239.6 31 133.0408 5952055.2 107 160.0517 150882.6 2 166.0662 186140.6 3 169.0657 309876.8 5 180.0581 245959.8 4 191.0617 169387.7 3 194.0611 791731.7 14 197.0611 89552 1 206.0609 93808.9 1 209.0718 423782.6 7 217.0644 103856.5 1 218.0723 292231.4 5 222.0559 186974.6 3 223.0641 308868.3 5 234.0669 157150.6 2 252.0777 13225847.2 238 308.0832 210281.3 3 328.1091 121350.7 2 //