ACCESSION: MSBNK-Eawag-EQ01100905
RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0fkc-9800000000-cab1b81a88f53cd7a04e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0494 C4H6N+ 1 68.0495 -0.5
  72.0444 C3H6NO+ 1 72.0444 0.17
  76.018 C5H2N+ 1 76.0182 -2.42
  79.0542 C6H7+ 1 79.0542 -0.03
  80.0495 C5H6N+ 1 80.0495 -0.26
  85.0107 C4H5S+ 1 85.0106 0.64
  94.0652 C6H8N+ 1 94.0651 0.67
  95.0492 C6H7O+ 2 95.0491 0.43
  95.073 C6H9N+ 1 95.073 0.61
  96.0809 C6H10N+ 1 96.0808 0.87
  100.0757 C5H10NO+ 1 100.0757 -0.34
  105.0449 C6H5N2+ 2 105.0447 1.59
  107.0493 C7H7O+ 2 107.0491 1.17
  111.995 C5H3ClN+ 1 111.9949 1.49
  112.0216 C5H6NS+ 1 112.0215 0.89
  122.06 C7H8NO+ 2 122.06 -0.63
  129.0213 C5H6ClN2+ 3 129.0214 -0.59
  130.0055 C5H5ClNO+ 3 130.0054 0.29
  139.0869 C4H14ClN3+ 3 139.0871 -1.11
  152.107 C9H14NO+ 4 152.107 -0.21
  153.0482 C7H9N2S+ 1 153.0481 0.48
  155.0007 C6H4ClN2O+ 4 155.0007 0.23
  156.012 C3H9ClN2OS+ 2 156.0119 1.05
  158.027 C6H8NO2S+ 2 158.027 0.13
  177.0482 C9H9N2S+ 1 177.0481 0.42
  205.0794 C11H13N2S+ 1 205.0794 -0.06
  232.09 C12H14N3S+ 2 232.0903 -1.33
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  68.0494 537663.5 25
  72.0444 21004648 999
  76.018 621508.7 29
  79.0542 4131288.2 196
  80.0495 333827.3 15
  85.0107 1041500.4 49
  94.0652 10693107 508
  95.0492 744711.9 35
  95.073 2633862.8 125
  96.0809 6191684 294
  100.0757 596417.9 28
  105.0449 288650.9 13
  107.0493 1151019 54
  111.995 839296.8 39
  112.0216 3762060 178
  122.06 1193226.9 56
  129.0213 1368280.2 65
  130.0055 9405077 447
  139.0869 263634.8 12
  152.107 536994.7 25
  153.0482 13104723 623
  155.0007 10308768 490
  156.012 461283.2 21
  158.027 585499.8 27
  177.0482 1626659.5 77
  205.0794 702328.9 33
  232.09 532663.9 25
//
