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MassBank Record: MSBNK-Eawag-EQ284203

Deferasirox; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ284203
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 POSITIVE
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 13.1 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$SPLASH: splash10-00di-0119000000-e52c7bac508e519d7425
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.67
  80.0495 C5H6N+ 1 80.0495 0.18
  81.0336 C5H5O+ 1 81.0335 0.73
  90.0339 C6H4N+ 1 90.0338 0.94
  92.0495 C6H6N+ 1 92.0495 0.05
  108.0444 C6H6NO+ 1 108.0444 0.09
  118.0287 C7H4NO+ 1 118.0287 -0.34
  119.0366 C7H5NO+ 1 119.0366 -0.13
  120.0444 C7H6NO+ 1 120.0444 0.08
  129.07 C10H9+ 1 129.0699 0.65
  136.0393 C7H6NO2+ 1 136.0393 0.26
  137.0471 C7H7NO2+ 1 137.0471 0.07
  153.07 C12H9+ 1 153.0699 1
  154.0499 C7H8NO3+ 1 154.0499 0.33
  155.0856 C12H11+ 1 155.0855 0.34
  156.0808 C11H10N+ 1 156.0808 0.22
  165.0699 C13H9+ 1 165.0699 0.08
  166.0652 C12H8N+ 1 166.0651 0.33
  167.073 C12H9N+ 1 167.073 0.24
  181.0648 C13H9O+ 1 181.0648 -0.17
  181.0757 C12H9N2+ 1 181.076 -1.57
  182.06 C12H8NO+ 1 182.06 -0.28
  182.084 C12H10N2+ 1 182.0838 0.94
  183.0683 C12H9NO+ 1 183.0679 2.21
  183.0799 C13H11O+ 2 183.0804 -3.12
  183.0917 C12H11N2+ 1 183.0917 0.19
  184.0758 C12H10NO+ 1 184.0757 0.54
  193.076 C13H9N2+ 1 193.076 -0.18
  194.0603 C13H8NO+ 1 194.06 1.29
  196.0761 C13H10NO+ 1 196.0757 1.99
  207.0683 C14H9NO+ 1 207.0679 2.05
  209.0602 C14H9O2+ 1 209.0597 2.46
  209.0709 C13H9N2O+ 1 209.0709 -0.04
  210.0552 C13H8NO2+ 1 210.055 1.26
  210.0789 C13H10N2O+ 1 210.0788 0.5
  211.0866 C13H11N2O+ 1 211.0866 0.15
  212.0704 C13H10NO2+ 1 212.0706 -0.83
  224.0704 C14H10NO2+ 1 224.0706 -1
  225.0785 C14H11NO2+ 1 225.0784 0.22
  227.0812 C13H11N2O2+ 1 227.0815 -1.56
  228.0658 C13H10NO3+ 1 228.0655 1.19
  237.0659 C14H9N2O2+ 1 237.0659 0.28
  239.0577 C14H9NO3+ 1 239.0577 0.19
  240.0654 C14H10NO3+ 1 240.0655 -0.41
  255.0765 C14H11N2O3+ 1 255.0764 0.16
  301.1096 C20H15NO2+ 1 301.1097 -0.6
  328.1087 C20H14N3O2+ 1 328.1081 2.09
  330.1243 C20H16N3O2+ 1 330.1237 1.72
  331.1079 C20H15N2O3+ 1 331.1077 0.55
  346.1187 C20H16N3O3+ 1 346.1186 0.38
  356.1028 C21H14N3O3+ 1 356.103 -0.44
  374.1136 C21H16N3O4+ 1 374.1135 0.18
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  65.0386 1849315.3 4
  80.0495 4020980.3 9
  81.0336 554322.6 1
  90.0339 806690.4 1
  92.0495 3719247.1 8
  108.0444 13676677.6 32
  118.0287 3475003 8
  119.0366 1043368.7 2
  120.0444 8195481.6 19
  129.07 793902.6 1
  136.0393 25942914.6 61
  137.0471 1400276.2 3
  153.07 1082200.6 2
  154.0499 1405815.5 3
  155.0856 1010134.7 2
  156.0808 2425366.9 5
  165.0699 1561307.3 3
  166.0652 2394772.5 5
  167.073 815355.1 1
  181.0648 3320933.4 7
  181.0757 901664.4 2
  182.06 617590.9 1
  182.084 2355939.3 5
  183.0683 745190.6 1
  183.0799 427386 1
  183.0917 4873689.5 11
  184.0758 6825473.5 16
  193.076 703604.1 1
  194.0603 970063.5 2
  196.0761 885282.4 2
  207.0683 467125.8 1
  209.0602 487509.6 1
  209.0709 3225611.3 7
  210.0552 585414.1 1
  210.0789 1896793.2 4
  211.0866 10605945.1 25
  212.0704 1133030 2
  224.0704 473101.1 1
  225.0785 2736465.7 6
  227.0812 2243274.4 5
  228.0658 539064.2 1
  237.0659 7609616 18
  239.0577 3632277.2 8
  240.0654 10492440.3 25
  255.0765 9874527.2 23
  301.1096 846668.8 2
  328.1087 559193.8 1
  330.1243 2361739.9 5
  331.1079 4117075 9
  346.1187 19428127 46
  356.1028 1060347 2
  374.1136 418623276.1 999
//

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