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MassBank Record: MSBNK-Eawag-EQ284252

Deferasirox; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ284252
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 NEGATIVE
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 13.0 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$SPLASH: splash10-004i-0109000000-f5f73c7f47b72dfe17b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 0.23
  102.0349 C7H4N- 1 102.0349 -0.52
  118.0299 C7H4NO- 1 118.0298 0.36
  132.0329 C7H4N2O- 1 132.0329 -0.09
  133.0408 C7H5N2O- 1 133.0407 0.4
  160.0516 C8H6N3O- 1 160.0516 -0.16
  169.0657 C12H9O- 1 169.0659 -1.11
  194.0611 C13H8NO- 1 194.0611 -0.14
  209.072 C13H9N2O- 1 209.072 -0.37
  234.0673 C14H8N3O- 1 234.0673 0.23
  251.0696 C14H9N3O2- 1 251.07 -1.49
  252.0777 C14H10N3O2- 1 252.0779 -0.44
  310.0987 C20H12N3O- 1 310.0986 0.3
  326.0938 C20H12N3O2- 1 326.0935 0.89
  328.109 C20H14N3O2- 1 328.1092 -0.58
  372.0988 C21H14N3O4- 1 372.099 -0.54
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  93.0346 304902.2 3
  102.0349 86542.6 1
  118.0299 3558249.5 41
  132.0329 93853.7 1
  133.0408 5814438.1 68
  160.0516 295491.7 3
  169.0657 136814.3 1
  194.0611 322055.5 3
  209.072 1447790.2 17
  234.0673 171600.6 2
  251.0696 222917.8 2
  252.0777 7539792 88
  310.0987 1697801.4 19
  326.0938 699977.2 8
  328.109 84814927.7 999
  372.0988 991867.6 11
//

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