ACCESSION: MSBNK-BAFG-CSL2311093389
RECORD_TITLE: Oseltamivir carboxylic acid; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Oseltamivir carboxylic acid
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C₁₄H₂₄N₂O₄
CH$EXACT_MASS: 284.1736
CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
CH$LINK: CAS 187227-45-8
CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.65 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 285.1809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-9300000000-8ed4f3ace2301a6c0f5f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43.0256 2 46
  60.048 0.9 20
  65.0433 23.3 541
  66.0483 0.7 16
  67.0433 0.7 16
  67.0581 11.9 276
  68.054 1.2 27
  77.0419 35.9 834
  78.039 1 23
  80.0516 6 139
  81.0597 0.7 16
  82.0674 4.9 113
  83.0503 0.8 18
  92.0515 28.3 657
  93.0353 14.3 332
  93.0579 8.6 199
  94.0292 0.7 16
  94.0669 43 999
  95.0509 1.2 27
  108.0441 0.8 18
  108.0696 0.9 20
  109.0522 1.1 25
  109.0773 3.9 90
  110.0605 5.5 127
  119.0606 3.7 85
  120.0449 35.7 829
  120.0712 0.5 11
  121.0273 0.5 11
  137.0713 4.4 102
  138.0548 10.3 239
//