ACCESSION: MSBNK-BAFG-CSL2311096345
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-014i-0900000000-b2cbdf841dfce65624de
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  92.0506 9.1 19
  93.0349 8.6 18
  93.0578 6.2 13
  94.0669 66.2 140
  95.0501 6.4 13
  109.0764 15.1 32
  111.044 10.1 21
  119.0601 5.4 11
  120.045 175.2 371
  122.0967 11.7 24
  136.0761 48.3 102
  137.0716 75.6 160
  138.0552 41.7 88
  139.0383 5 10
  139.075 11 23
  140.0708 8.5 18
  151.0871 5.3 11
  161.0713 11 23
  162.0549 36.1 76
  166.0871 471 999
  167.07 10.4 22
  179.0816 19 40
  180.0657 17.5 37
  183.1125 9.4 19
  208.0979 65.4 138
  225.1249 11.4 24
  226.108 24 50
//