ACCESSION: MSBNK-BAFG-CSL2311096335
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00y3-3900000000-7c0bc2a16bf4fdf44c78
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  65.0431 13.1 77
  67.0578 9.2 54
  68.0533 2.8 16
  77.041 11.7 69
  80.0519 6.4 38
  82.0672 5.1 30
  83.051 2.9 17
  92.0513 34.1 203
  93.0358 21.4 127
  93.0573 14.1 83
  94.0668 81.9 487
  95.0493 4.3 25
  108.0438 2.2 13
  109.0759 22.6 134
  110.0599 7.4 44
  111.0429 7.3 43
  112.0388 2 11
  119.0603 6.3 37
  120.0448 167.8 999
  121.0276 3.1 18
  122.0953 4.7 27
  123.0789 2.3 13
  133.0764 3.2 19
  134.0597 3.6 21
  136.075 17.4 103
  137.0709 52.8 314
  138.0548 43.3 257
  138.089 5.2 30
  139.0382 3.3 19
  139.074 3.4 20
  140.0708 3 17
  151.0862 2.4 14
  161.071 3.6 21
  162.0545 14.4 85
  166.0862 146.2 870
  167.069 3.1 18
  179.0813 7.6 45
  180.064 5.7 33
  183.1126 3.6 21
  207.1146 2.1 12
  208.0959 18.3 108
  225.1239 6.4 38
  226.1072 7.3 43
//