ACCESSION: MSBNK-Eawag-EQ01104203
RECORD_TITLE: Apixaban; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0002-0910000000-abd8aee68e13b001e506
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.049 C6H7O+ 1 95.0491 -1.02
  105.0446 C6H5N2+ 1 105.0447 -1.61
  122.0599 C7H8NO+ 1 122.06 -1.44
  125.0595 C7H9O2+ 1 125.0597 -1.77
  156.0682 C10H8N2+ 1 156.0682 0.27
  172.0754 C11H10NO+ 1 172.0757 -1.53
  184.063 C11H8N2O+ 1 184.0631 -0.42
  185.0707 C11H9N2O+ 1 185.0709 -1.15
  199.0864 C12H11N2O+ 1 199.0866 -0.98
  240.1129 C14H14N3O+ 1 240.1131 -0.85
  241.0607 C13H9N2O3+ 1 241.0608 -0.45
  254.1283 C15H16N3O+ 1 254.1288 -1.89
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  95.049 885401.1 35
  105.0446 316652.8 12
  122.0599 394733.9 15
  125.0595 965180.2 38
  156.0682 751576.8 30
  172.0754 1498930.6 60
  184.063 2699576.5 108
  185.0707 2921415.5 117
  199.0864 24744690 999
  240.1129 518788.8 20
  241.0607 4083267.8 164
  254.1283 1515840.4 61
//
