ACCESSION: MSBNK-Eawag-EQ01100902
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 4.818 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: splash10-0uxr-1924000000-5a334ed35412f55dee8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.07
  96.0808 C6H10N+ 1 96.0808 0.55
  107.0491 C7H7O+ 1 107.0491 -0.76
  112.0214 C5H6NS+ 1 112.0215 -1.7
  124.0754 C7H10NO+ 1 124.0757 -2.53
  129.0214 C5H6ClN2+ 3 129.0214 0.23
  152.1071 C9H14NO+ 4 152.107 0.4
  153.048 C7H9N2S+ 1 153.0481 -0.92
  155.0006 C6H4ClN2O+ 4 155.0007 -0.46
  155.0638 C7H11N2S+ 1 155.0637 0.54
  167.1176 C9H15N2O+ 3 167.1179 -1.71
  169.1335 C9H17N2O+ 4 169.1335 -0.03
  182.9957 C7H4ClN2O2+ 3 182.9956 0.48
  190.0691 C11H12NS+ 3 190.0685 3.29
  198.0697 C8H12N3OS+ 3 198.0696 0.57
  233.0741 C12H13N2OS+ 3 233.0743 -0.82
  238.1187 C11H16N3O3+ 4 238.1186 0.15
  250.1005 C12H16N3OS+ 5 250.1009 -1.44
  261.0688 C10H16ClN3OS+ 6 261.0697 -3.57
  275.1329 C14H19N4S+ 4 275.1325 1.55
  276.1165 C11H21ClN4S+ 5 276.117 -1.9
  293.143 C14H21N4OS+ 6 293.1431 -0.36
  305.1436 C12H24ClN5S+ 5 305.1435 0.08
  306.1263 C10H21ClN7S+ 8 306.1262 0.26
  348.1851 C21H29ClO2+ 5 348.1851 0.24
  366.1957 C17H28N5O2S+ 5 366.1958 -0.22
  432.0885 C22H16N4O4S+ 5 432.0887 -0.44
  505.1405 C22H26ClN6O4S+ 1 505.1419 -2.79
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  72.0444 7497538.5 262
  96.0808 1132415.8 39
  107.0491 1341442.9 47
  112.0214 418133.3 14
  124.0754 1006991.1 35
  129.0214 1560671.4 54
  152.1071 28511876 999
  153.048 1806947.1 63
  155.0006 2922840.5 102
  155.0638 1914656.8 67
  167.1176 1139518.1 39
  169.1335 7769859.5 272
  182.9957 1245161.9 43
  190.0691 456315.2 15
  198.0697 1677500.5 58
  233.0741 1197869 41
  238.1187 732104.4 25
  250.1005 1160322.2 40
  261.0688 1040577.8 36
  275.1329 874094.3 30
  276.1165 9199630 322
  293.143 2676397.8 93
  305.1436 1914460.8 67
  306.1263 6615867 231
  348.1851 8360120.5 292
  366.1957 10010197 350
  432.0885 1185823.8 41
  505.1405 3009074.5 105
//
