ACCESSION: MSBNK-Eawag-EQ284202
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 30; 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 POSITIVE
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 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 374.1137
MS$FOCUSED_ION: PRECURSOR_M/Z 374.1135
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$SPLASH: splash10-00di-0009000000-bb3998f3d2229ff0647e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0393 C7H6NO2+ 1 136.0393 -0.11
  211.0866 C13H11N2O+ 1 211.0866 0.24
  255.0766 C14H11N2O3+ 1 255.0764 0.87
  346.1187 C20H16N3O3+ 1 346.1186 0.32
  373.1043 C21H15N3O4+ 1 373.1057 -3.75
  374.1136 C21H16N3O4+ 1 374.1135 0.13
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  136.0393 969073.5 1
  211.0866 613703.1 1
  255.0766 674606.1 1
  346.1187 773194.6 1
  373.1043 778869.9 1
  374.1136 559783373.4 999
//