ACCESSION: MSBNK-BAFG-CSL2311096337
RECORD_TITLE: Oseltamivir; 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$NAME: Oseltamivir
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-006x-9500000000-725ec31aed1ac2f8fc17
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.0257 1.7 13
  65.043 49.1 382
  66.0495 3 23
  67.0577 18.8 146
  68.0527 3.9 30
  77.0417 37.6 292
  79.0563 1.3 10
  80.052 17.6 137
  82.0674 13 101
  83.0507 3.4 26
  92.0514 86 669
  93.0358 32.1 249
  93.057 23.9 186
  94.0665 82.8 644
  95.0492 3.4 26
  106.065 1.5 11
  108.0441 3.3 25
  108.0667 2.5 19
  109.0524 1.9 14
  109.0762 19.9 154
  110.06 8 62
  111.0426 2 15
  119.0601 8.7 67
  120.045 128.3 999
  121.0273 1.6 12
  133.0772 1.7 13
  134.061 2.1 16
  137.0701 17.1 133
  138.0548 26.9 209
  138.0894 2.1 16
  162.0537 2 15
  166.0861 13.1 102
//