ACCESSION: MSBNK-Eawag-EQ284255
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER 10770206
CH$LINK: COMPTOX DTXSID1048596

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
//