MassBank Record: EQ284256



 Deferasirox; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ284256
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-014i-0900000000-639f8a3ca67f3974334e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.0349 C6H4N- 1 90.0349 0.08 93.0346 C6H5O- 1 93.0346 0.02 102.0349 C7H4N- 1 102.0349 0.27 115.0303 C7H3N2- 1 115.0302 1.03 117.0461 C7H5N2- 1 117.0458 2.12 118.0299 C7H4NO- 1 118.0298 0.7 121.0295 C7H5O2- 1 121.0295 0.06 131.0375 C8H5NO- 1 131.0377 -0.93 132.0329 C7H4N2O- 1 132.0329 0.14 133.0408 C7H5N2O- 1 133.0407 0.25 166.0661 C12H8N- 1 166.0662 -0.5 169.0656 C12H9O- 1 169.0659 -1.65 180.0581 C13H8O- 1 180.0581 0.26 180.0694 C12H8N2- 1 180.0693 0.41 191.0616 C13H7N2- 1 191.0615 0.51 194.061 C13H8NO- 1 194.0611 -0.45 206.0485 C13H6N2O- 1 206.0486 -0.2 209.0721 C13H9N2O- 1 209.072 0.45 218.0721 C14H8N3- 1 218.0724 -1.06 222.056 C14H8NO2- 1 222.0561 -0.41 223.064 C14H9NO2- 1 223.0639 0.73 234.0674 C14H8N3O- 1 234.0673 0.66 252.0777 C14H10N3O2- 1 252.0779 -0.6 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 90.0349 4220891.2 64 93.0346 2861962.3 43 102.0349 125685.7 1 115.0303 238275.2 3 117.0461 674293.5 10 118.0299 65587241.1 999 121.0295 626832.6 9 131.0375 295996.9 4 132.0329 1021714 15 133.0408 2309545.6 35 166.0661 170581.4 2 169.0656 161398.6 2 180.0581 97689.7 1 180.0694 76866.4 1 191.0616 123130.8 1 194.061 632777.6 9 206.0485 88183.2 1 209.0721 113021.5 1 218.0721 79265.5 1 222.056 125520.9 1 223.064 141697 2 234.0674 119826.3 1 252.0777 3458912.7 52 //