ACCESSION: MSBNK-Eawag-EQ01100952
RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0ufr-0900000000-41477ca10dcbaab220ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.007 C5H4NS- 1 110.007 0.32
  125.0179 C5H5N2S- 1 125.0179 0.24
  127.0069 C5H4ClN2- 3 127.0068 0.02
  137.0176 C6H5N2S- 1 137.0179 -2.18
  138.0257 C6H6N2S- 1 138.0257 0.06
  153.0492 C7H9N2S- 1 153.0492 -0.18
  210.1247 C10H16N3O2- 4 210.1248 -0.3
  392.1131 C17H19ClN5O4- 4 392.1131 -0.05
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  110.007 468375.2 39
  125.0179 619379.4 51
  127.0069 6860792 574
  137.0176 170852.2 14
  138.0257 773403.1 64
  153.0492 11931545 999
  210.1247 656158.1 54
  392.1131 323055.7 27
//