ACCESSION: MSBNK-Eawag-EQ284256
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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
//