ACCESSION: MSBNK-Eawag-EQ01100953
RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11009
CH$NAME: Edoxaban
CH$NAME: Edoxaban impurity 5
CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H30ClN7O4S
CH$EXACT_MASS: 547.1768511
CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)
CH$LINK: PUBCHEM CID:10280735
CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9810368
AC$INSTRUMENT: Q Exactive
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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575
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, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.841 min
MS$FOCUSED_ION: BASE_PEAK 546.1698
MS$FOCUSED_ION: PRECURSOR_M/Z 546.1696
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 44107096.62
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0fb9-0900000000-ac800e137025209941e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0191 C4H2N- 1 64.0193 -2.55
  110.007 C5H4NS- 1 110.007 0.25
  111.0149 C5H5NS- 1 111.0148 0.54
  122.0249 C6H4NO2- 2 122.0248 1.32
  125.0179 C5H5N2S- 1 125.0179 -0.31
  126.0385 C6H8NS- 1 126.0383 1.57
  127.0069 C5H4ClN2- 3 127.0068 0.02
  136.0103 C6H4N2S- 1 136.0101 1.37
  137.0179 C6H5N2S- 1 137.0179 -0.06
  138.0257 C6H6N2S- 1 138.0257 -0.16
  153.0492 C7H9N2S- 1 153.0492 -0.18
  165.0671 C8H9N2O2- 2 165.067 1.07
  210.1249 C10H16N3O2- 5 210.1248 0.65
  221.0935 C8H16ClN3O2- 3 221.0937 -0.91
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  64.0191 160019.1 20
  110.007 2123455.2 271
  111.0149 135013.4 17
  122.0249 138817.4 17
  125.0179 1419176.8 181
  126.0385 89245.5 11
  127.0069 7827713 999
  136.0103 95981.8 12
  137.0179 348325.4 44
  138.0257 1661625.4 212
  153.0492 5446503 695
  165.0671 144078.7 18
  210.1249 261154.4 33
  221.0935 207328 26
//
