ACCESSION: MSBNK-Eawag-EQ284253
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0v0r-0964000000-dc562f553f7e4c323be0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0349 C6H4N- 1 90.0349 0.19
  93.0346 C6H5O- 1 93.0346 0.02
  102.035 C7H4N- 1 102.0349 0.56
  117.046 C7H5N2- 1 117.0458 1.18
  118.0299 C7H4NO- 1 118.0298 0.7
  121.0295 C7H5O2- 1 121.0295 -0.19
  131.0377 C8H5NO- 1 131.0377 -0.02
  132.033 C7H4N2O- 1 132.0329 0.37
  133.0408 C7H5N2O- 1 133.0407 0.25
  153.0709 C12H9- 1 153.071 -0.29
  160.0516 C8H6N3O- 1 160.0516 -0.41
  166.066 C12H8N- 1 166.0662 -1.34
  168.0455 C11H6NO- 1 168.0455 0.08
  169.0658 C12H9O- 1 169.0659 -0.58
  180.0581 C13H8O- 1 180.0581 0.15
  181.0657 C13H9O- 1 181.0659 -0.82
  182.0612 C12H8NO- 1 182.0611 0.45
  191.0614 C13H7N2- 1 191.0615 -0.17
  194.061 C13H8NO- 1 194.0611 -0.45
  197.0605 C13H9O2- 1 197.0608 -1.74
  206.0614 C14H8NO- 1 206.0611 1.08
  207.0563 C13H7N2O- 1 207.0564 -0.32
  208.0643 C13H8N2O- 1 208.0642 0.67
  209.0719 C13H9N2O- 1 209.072 -0.75
  210.0559 C13H8NO2- 1 210.0561 -0.63
  217.0647 C14H7N3- 1 217.0645 0.53
  218.0723 C14H8N3- 1 218.0724 -0.42
  222.0564 C14H8NO2- 1 222.0561 1.48
  223.0639 C14H9NO2- 1 223.0639 0.15
  224.072 C14H10NO2- 1 224.0717 1.28
  233.059 C14H7N3O- 1 233.0595 -2.06
  234.0672 C14H8N3O- 1 234.0673 -0.54
  251.07 C14H9N3O2- 1 251.07 -0.02
  252.0777 C14H10N3O2- 1 252.0779 -0.6
  283.088 C19H11N2O- 1 283.0877 1.07
  292.0881 C20H10N3- 1 292.088 0.2
  308.0832 C20H10N3O- 1 308.0829 0.96
  309.0907 C20H11N3O- 1 309.0908 -0.23
  310.0985 C20H12N3O- 1 310.0986 -0.18
  326.0934 C20H12N3O2- 1 326.0935 -0.22
  328.109 C20H14N3O2- 1 328.1092 -0.4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  90.0349 107846 3
  93.0346 1456595.3 48
  102.035 387777.5 12
  117.046 502020.2 16
  118.0299 23489837.9 775
  121.0295 416828.5 13
  131.0377 91333.6 3
  132.033 890222.4 29
  133.0408 18088478.1 597
  153.0709 167072.3 5
  160.0516 630867.9 20
  166.066 196280.6 6
  168.0455 48859.8 1
  169.0658 542862.6 17
  180.0581 574815.9 18
  181.0657 169268.2 5
  182.0612 96724.9 3
  191.0614 192176.8 6
  194.061 1532658.5 50
  197.0605 79540.7 2
  206.0614 36454 1
  207.0563 99249.8 3
  208.0643 45556.6 1
  209.0719 3580210.4 118
  210.0559 182103.1 6
  217.0647 80321.7 2
  218.0723 346935.2 11
  222.0564 43197.6 1
  223.0639 524635.6 17
  224.072 40228.6 1
  233.059 84555.7 2
  234.0672 581197.6 19
  251.07 1005262.4 33
  252.0777 30245026.9 999
  283.088 77744.9 2
  292.0881 89728.8 2
  308.0832 297825 9
  309.0907 117386.6 3
  310.0985 2121892.5 70
  326.0934 1121394.1 37
  328.109 18603048.7 614
//