ACCESSION: MSBNK-BAFG-CSL2311096339
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; 110 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$NAME: Oseltamivir
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₂₈N₂O₄
CH$EXACT_MASS: 312.2049
CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1/N=C(\C)/O)N)C(=O)OCC
CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
CH$LINK: CAS 196618-13-0
CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 6.973 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 313.2122
MS$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$SPLASH: splash10-014i-9000000000-d2f87f80d3bb068a922e
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43.0256 3 51
  43.0369 0.7 12
  51.0282 7.5 129
  53.0434 2.2 37
  55.0595 1.1 18
  65.043 58 999
  66.0351 1 17
  66.0492 6.9 118
  67.0481 14.2 244
  68.0535 1.3 22
  75.0262 0.6 10
  77.0412 27.8 478
  78.0353 1.7 29
  79.0421 0.8 13
  79.0586 0.6 10
  80.0515 22 378
  81.0595 1.2 20
  82.0678 4.2 72
  91.0432 0.8 13
  92.0504 18.1 311
  93.0357 1.6 27
  93.0583 10.8 186
  94.0653 4.1 70
  102.0339 0.7 12
  108.0428 0.8 13
  119.0593 0.8 13
  120.0439 2.9 49
//