MassBank Record: EQ284254



 Deferasirox; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ284254
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0gb9-0940000000-b177b6270b3dbb4ef645 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.0349 C6H4N- 1 90.0349 -0.03 93.0346 C6H5O- 1 93.0346 -0.09 102.0349 C7H4N- 1 102.0349 0.17 115.0302 C7H3N2- 1 115.0302 0.25 117.046 C7H5N2- 1 117.0458 1.44 118.0299 C7H4NO- 1 118.0298 0.87 121.0296 C7H5O2- 1 121.0295 0.55 131.0376 C8H5NO- 1 131.0377 -0.48 132.033 C7H4N2O- 1 132.0329 0.67 133.0408 C7H5N2O- 1 133.0407 0.48 153.0709 C12H9- 1 153.071 -0.29 160.0516 C8H6N3O- 1 160.0516 -0.03 166.0661 C12H8N- 1 166.0662 -0.98 168.0454 C11H6NO- 1 168.0455 -0.82 169.0658 C12H9O- 1 169.0659 -0.58 180.0581 C13H8O- 1 180.0581 0.09 181.054 C12H7NO- 1 181.0533 3.63 181.0655 C13H9O- 1 181.0659 -1.98 181.0773 C12H9N2- 1 181.0771 1.2 182.0616 C12H8NO- 1 182.0611 2.71 191.0617 C13H7N2- 1 191.0615 1.19 194.0611 C13H8NO- 1 194.0611 -0.35 197.0609 C13H9O2- 1 197.0608 0.34 206.0486 C13H6N2O- 1 206.0486 0.09 206.0607 C14H8NO- 1 206.0611 -2.03 207.0565 C13H7N2O- 1 207.0564 0.69 208.0646 C13H8N2O- 1 208.0642 1.72 209.0719 C13H9N2O- 1 209.072 -0.56 210.0559 C13H8NO2- 1 210.0561 -0.63 217.0647 C14H7N3- 1 217.0645 0.57 218.0721 C14H8N3- 1 218.0724 -1.33 222.0555 C14H8NO2- 1 222.0561 -2.35 223.0639 C14H9NO2- 1 223.0639 -0.03 223.0745 C13H9N3O- 1 223.0751 -2.78 224.0714 C14H10NO2- 1 224.0717 -1.35 233.0595 C14H7N3O- 1 233.0595 0.04 234.0671 C14H8N3O- 1 234.0673 -0.71 251.0702 C14H9N3O2- 2 251.07 0.5 252.0777 C14H10N3O2- 1 252.0779 -0.52 308.0831 C20H10N3O- 1 308.0829 0.5 309.0914 C20H11N3O- 1 309.0908 2.04 310.0987 C20H12N3O- 1 310.0986 0.47 326.0941 C20H12N3O2- 1 326.0935 1.93 328.1091 C20H14N3O2- 1 328.1092 -0.28 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 90.0349 365692.9 10 93.0346 1724746 49 102.0349 389801 11 115.0302 146046.7 4 117.046 538134.4 15 118.0299 34553477.4 999 121.0296 660599.4 19 131.0376 132349.5 3 132.033 1340699.1 38 133.0408 12914264 373 153.0709 148840.2 4 160.0516 393484.9 11 166.0661 208856.1 6 168.0454 87320.8 2 169.0658 550933.9 15 180.0581 459145.4 13 181.054 41629.5 1 181.0655 78696.3 2 181.0773 40824.7 1 182.0616 43878.2 1 191.0617 207830.2 6 194.0611 1269514.2 36 197.0609 88321 2 206.0486 38908.9 1 206.0607 43910.9 1 207.0565 97301.1 2 208.0646 36768.5 1 209.0719 2080798.6 60 210.0559 99693.8 2 217.0647 152736.5 4 218.0721 351106.8 10 222.0555 93539 2 223.0639 545956.9 15 223.0745 41896.4 1 224.0714 43593.9 1 233.0595 81646 2 234.0671 361811.6 10 251.0702 423194.9 12 252.0777 25621250.1 740 308.0831 261124 7 309.0914 34988.8 1 310.0987 496728.6 14 326.0941 312627.1 9 328.1091 2289470.8 66 //