ACCESSION: MSBNK-Eawag-EQ01104205
RECORD_TITLE: Apixaban; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0002-9600000000-ec47a1490a2e11717e51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.91
  77.0385 C6H5+ 1 77.0386 -1.02
  79.0541 C6H7+ 1 79.0542 -1.67
  92.0257 C6H4O+ 1 92.0257 0.03
  95.0491 C6H7O+ 1 95.0491 0.03
  105.0448 C6H5N2+ 1 105.0447 0.94
  117.0569 C8H7N+ 1 117.0573 -3.03
  125.0596 C7H9O2+ 1 125.0597 -0.55
  130.0648 C9H8N+ 1 130.0651 -2.41
  155.0603 C10H7N2+ 1 155.0604 -0.46
  158.0598 C10H8NO+ 1 158.06 -1.66
  167.0604 C11H7N2+ 1 167.0604 0.32
  172.0756 C11H10NO+ 1 172.0757 -0.73
  174.0915 C11H12NO+ 1 174.0913 0.79
  184.063 C11H8N2O+ 1 184.0631 -0.76
  185.0709 C11H9N2O+ 1 185.0709 -0.08
  227.1175 C14H15N2O+ 2 227.1179 -1.91
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0387 629649.8 48
  77.0385 1278679.8 98
  79.0541 1236233.9 94
  92.0257 4836388 371
  95.0491 13004897 999
  105.0448 4383613 336
  117.0569 312792.5 24
  125.0596 2722743.8 209
  130.0648 409172.9 31
  155.0603 1073137.4 82
  158.0598 417434.2 32
  167.0604 159380.8 12
  172.0756 379392.5 29
  174.0915 432496.6 33
  184.063 1937615.1 148
  185.0709 2408375 185
  227.1175 516449.9 39
//
