ACCESSION: MSBNK-Eawag-EQ01100906
RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (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 4.818 min
MS$FOCUSED_ION: BASE_PEAK 548.1841
MS$FOCUSED_ION: PRECURSOR_M/Z 548.1841
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 580986582.02
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: splash10-00ec-9600000000-e0e3cbb0064243a7c375
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.61
  59.9901 CH2NS+ 1 59.9902 -2.1
  67.0542 C5H7+ 1 67.0542 -0.77
  68.0493 C4H6N+ 1 68.0495 -2.29
  72.0444 C3H6NO+ 1 72.0444 0.07
  76.0181 C5H2N+ 1 76.0182 -0.71
  79.0542 C6H7+ 1 79.0542 0.06
  80.0494 C5H6N+ 1 80.0495 -1.31
  81.0573 C5H7N+ 1 81.0573 0.59
  85.0106 C4H5S+ 1 85.0106 -0.44
  86.0059 C3H4NS+ 1 86.0059 0.26
  94.0652 C6H8N+ 1 94.0651 0.42
  95.0492 C6H7O+ 2 95.0491 0.91
  95.073 C6H9N+ 1 95.073 0.05
  96.0808 C6H10N+ 1 96.0808 0.39
  97.0397 CH8ClN3+ 2 97.0401 -4.1
  100.0755 C5H10NO+ 1 100.0757 -2.17
  105.0448 C6H5N2+ 1 105.0447 1.15
  107.0491 C7H7O+ 2 107.0491 -0.12
  111.9949 C5H3ClN+ 2 111.9949 0.06
  112.0215 C5H6NS+ 1 112.0215 -0.27
  122.0602 C7H8NO+ 3 122.06 1.44
  129.0213 C5H6ClN2+ 3 129.0214 -0.59
  130.0054 C5H5ClNO+ 3 130.0054 0.17
  153.0481 C7H9N2S+ 1 153.0481 0.28
  155.0006 C6H4ClN2O+ 4 155.0007 -0.16
  177.0482 C9H9N2S+ 1 177.0481 0.76
  205.0801 C11H13N2S+ 3 205.0794 3.58
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0385 261855.2 14
  59.9901 281240.8 15
  67.0542 410805.2 22
  68.0493 460833.8 24
  72.0444 18478890 999
  76.0181 1939901.8 104
  79.0542 5408500 292
  80.0494 914923.9 49
  81.0573 312748.1 16
  85.0106 1226133.4 66
  86.0059 458864.7 24
  94.0652 15540889 840
  95.0492 2237849.8 120
  95.073 3499761 189
  96.0808 4958642 268
  97.0397 458151.7 24
  100.0755 414568.7 22
  105.0448 489901.1 26
  107.0491 958989.8 51
  111.9949 2669534.8 144
  112.0215 3373269 182
  122.0602 1160147.2 62
  129.0213 925013.3 50
  130.0054 15899146 859
  153.0481 6124937 331
  155.0006 6104924 330
  177.0482 917106.9 49
  205.0801 305221 16
//
