ACCESSION: MSBNK-Eawag-EQ01104204
RECORD_TITLE: Apixaban; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0002-2900000000-7825b6ed542e05684cfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.25
  79.0542 C6H7+ 1 79.0542 -0.61
  92.0256 C6H4O+ 1 92.0257 -0.22
  95.0491 C6H7O+ 1 95.0491 -0.14
  105.0448 C6H5N2+ 1 105.0447 0.5
  108.0569 C7H8O+ 1 108.057 -0.36
  122.06 C7H8NO+ 1 122.06 0.06
  125.0596 C7H9O2+ 1 125.0597 -0.62
  134.0599 C8H8NO+ 1 134.06 -1.41
  135.0553 C7H7N2O+ 1 135.0553 0
  140.0496 C10H6N+ 1 140.0495 1
  155.0601 C10H7N2+ 1 155.0604 -1.74
  156.0681 C10H8N2+ 1 156.0682 -0.32
  168.0684 C11H8N2+ 1 168.0682 1.34
  172.0754 C11H10NO+ 1 172.0757 -1.53
  184.063 C11H8N2O+ 1 184.0631 -0.84
  185.0708 C11H9N2O+ 1 185.0709 -0.66
  199.0865 C12H11N2O+ 1 199.0866 -0.67
  202.1104 C12H14N2O+ 1 202.1101 1.74
  241.0604 C13H9N2O3+ 2 241.0608 -1.53
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0386 340979.4 30
  79.0542 1472517.1 131
  92.0256 1865994.1 166
  95.0491 6918158.5 618
  105.0448 2269490.5 202
  108.0569 345005.2 30
  122.06 327316.7 29
  125.0596 3711499.8 331
  134.0599 1180438.4 105
  135.0553 1967489.8 175
  140.0496 518011 46
  155.0601 622166.2 55
  156.0681 2126218.2 190
  168.0684 931219.6 83
  172.0754 1629746.8 145
  184.063 4191018.5 374
  185.0708 6191976 553
  199.0865 11176253 999
  202.1104 388251 34
  241.0604 924541.7 82
//
