ACCESSION: MSBNK-Eawag-EQ01100957
RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-03di-9700000000-86e9172bac7ee3281115
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9804 C2HS- 1 56.9804 -0.49
  57.9756 CNS- 1 57.9757 -1.47
  64.0192 C4H2N- 1 64.0193 -1.12
  81.9757 C3NS- 1 81.9757 0.26
  91.0302 C5H3N2- 1 91.0302 0.5
  110.007 C5H4NS- 1 110.007 0.32
  127.0068 C5H4ClN2- 3 127.0068 -0.1
  135.0024 C6H3N2S- 1 135.0022 1.26
  137.0179 C6H5N2S- 1 137.0179 0.16
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.9804 37939.1 25
  57.9756 52344 34
  64.0192 1508248 999
  81.9757 281258.7 186
  91.0302 37624.8 24
  110.007 1294477.2 857
  127.0068 179423.6 118
  135.0024 81966.2 54
  137.0179 76419.8 50
//
