ACCESSION: MSBNK-Eawag-EQ01104207
RECORD_TITLE: Apixaban; 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 11042
CH$NAME: Apixaban
CH$NAME: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
CH$NAME: 1-(4-methoxyphenyl)-7-oxidanylidene-6-[4-(2-oxidanylidenepiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H25N5O4
CH$EXACT_MASS: 459.1906543
CH$SMILES: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
CH$IUPAC: InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
CH$LINK: CAS 503612-47-3
CH$LINK: CHEBI 72296
CH$LINK: KEGG D03213
CH$LINK: PUBCHEM CID:10182969
CH$LINK: INCHIKEY QNZCBYKSOIHPEH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8358471
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.009 min
MS$FOCUSED_ION: BASE_PEAK 460.1976
MS$FOCUSED_ION: PRECURSOR_M/Z 460.1979
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 367202483.03
MS$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$SPLASH: splash10-052e-9300000000-287ffa3aa3fea482472a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0307 C5H4+ 1 64.0308 -0.15
  65.0386 C5H5+ 1 65.0386 0.58
  77.0385 C6H5+ 1 77.0386 -0.82
  79.0542 C6H7+ 1 79.0542 -0.9
  92.0257 C6H4O+ 1 92.0257 0.28
  95.0492 C6H7O+ 1 95.0491 0.11
  105.0447 C6H5N2+ 1 105.0447 0.07
  118.065 C8H8N+ 1 118.0651 -0.77
  130.0652 C9H8N+ 1 130.0651 0.41
  143.0603 C9H7N2+ 1 143.0604 -0.31
  155.0604 C10H7N2+ 1 155.0604 0.13
  156.0685 C10H8N2+ 1 156.0682 1.73
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  64.0307 1391357.8 175
  65.0386 788152.4 99
  77.0385 2588688.8 326
  79.0542 268490.1 33
  92.0257 5787450 730
  95.0492 7918379.5 999
  105.0447 2590301.5 326
  118.065 969466.6 122
  130.0652 642124.7 81
  143.0603 421402.5 53
  155.0604 1581331.9 199
  156.0685 616899.1 77
//
