ACCESSION: MSBNK-Eawag-EQ284251
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-00fr-0009000000-e67e7fa4d17d7f182c35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0295 C7H4NO- 1 118.0298 -3.03
  133.0407 C7H5N2O- 1 133.0407 -0.2
  209.0722 C13H9N2O- 1 209.072 0.64
  252.0772 C14H10N3O2- 1 252.0779 -2.46
  310.1001 C20H12N3O- 1 310.0986 4.92
  328.109 C20H14N3O2- 1 328.1092 -0.43
  372.0988 C21H14N3O4- 1 372.099 -0.54
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  118.0295 416072.6 7
  133.0407 328403.6 5
  209.0722 88289.1 1
  252.0772 702906.3 11
  310.1001 140788.1 2
  328.109 48719705.9 825
  372.0988 58946422.1 999
//