ACCESSION: MSBNK-Eawag-EQ284254
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-0gb9-0940000000-b177b6270b3dbb4ef645
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
90.0349 C6H4N- 1 90.0349 -0.03
93.0346 C6H5O- 1 93.0346 -0.09
102.0349 C7H4N- 1 102.0349 0.17
115.0302 C7H3N2- 1 115.0302 0.25
117.046 C7H5N2- 1 117.0458 1.44
118.0299 C7H4NO- 1 118.0298 0.87
121.0296 C7H5O2- 1 121.0295 0.55
131.0376 C8H5NO- 1 131.0377 -0.48
132.033 C7H4N2O- 1 132.0329 0.67
133.0408 C7H5N2O- 1 133.0407 0.48
153.0709 C12H9- 1 153.071 -0.29
160.0516 C8H6N3O- 1 160.0516 -0.03
166.0661 C12H8N- 1 166.0662 -0.98
168.0454 C11H6NO- 1 168.0455 -0.82
169.0658 C12H9O- 1 169.0659 -0.58
180.0581 C13H8O- 1 180.0581 0.09
181.054 C12H7NO- 1 181.0533 3.63
181.0655 C13H9O- 1 181.0659 -1.98
181.0773 C12H9N2- 1 181.0771 1.2
182.0616 C12H8NO- 1 182.0611 2.71
191.0617 C13H7N2- 1 191.0615 1.19
194.0611 C13H8NO- 1 194.0611 -0.35
197.0609 C13H9O2- 1 197.0608 0.34
206.0486 C13H6N2O- 1 206.0486 0.09
206.0607 C14H8NO- 1 206.0611 -2.03
207.0565 C13H7N2O- 1 207.0564 0.69
208.0646 C13H8N2O- 1 208.0642 1.72
209.0719 C13H9N2O- 1 209.072 -0.56
210.0559 C13H8NO2- 1 210.0561 -0.63
217.0647 C14H7N3- 1 217.0645 0.57
218.0721 C14H8N3- 1 218.0724 -1.33
222.0555 C14H8NO2- 1 222.0561 -2.35
223.0639 C14H9NO2- 1 223.0639 -0.03
223.0745 C13H9N3O- 1 223.0751 -2.78
224.0714 C14H10NO2- 1 224.0717 -1.35
233.0595 C14H7N3O- 1 233.0595 0.04
234.0671 C14H8N3O- 1 234.0673 -0.71
251.0702 C14H9N3O2- 2 251.07 0.5
252.0777 C14H10N3O2- 1 252.0779 -0.52
308.0831 C20H10N3O- 1 308.0829 0.5
309.0914 C20H11N3O- 1 309.0908 2.04
310.0987 C20H12N3O- 1 310.0986 0.47
326.0941 C20H12N3O2- 1 326.0935 1.93
328.1091 C20H14N3O2- 1 328.1092 -0.28
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
90.0349 365692.9 10
93.0346 1724746 49
102.0349 389801 11
115.0302 146046.7 4
117.046 538134.4 15
118.0299 34553477.4 999
121.0296 660599.4 19
131.0376 132349.5 3
132.033 1340699.1 38
133.0408 12914264 373
153.0709 148840.2 4
160.0516 393484.9 11
166.0661 208856.1 6
168.0454 87320.8 2
169.0658 550933.9 15
180.0581 459145.4 13
181.054 41629.5 1
181.0655 78696.3 2
181.0773 40824.7 1
182.0616 43878.2 1
191.0617 207830.2 6
194.0611 1269514.2 36
197.0609 88321 2
206.0486 38908.9 1
206.0607 43910.9 1
207.0565 97301.1 2
208.0646 36768.5 1
209.0719 2080798.6 60
210.0559 99693.8 2
217.0647 152736.5 4
218.0721 351106.8 10
222.0555 93539 2
223.0639 545956.9 15
223.0745 41896.4 1
224.0714 43593.9 1
233.0595 81646 2
234.0671 361811.6 10
251.0702 423194.9 12
252.0777 25621250.1 740
308.0831 261124 7
309.0914 34988.8 1
310.0987 496728.6 14
326.0941 312627.1 9
328.1091 2289470.8 66
//