ACCESSION: MSBNK-BAFG-CSL2311096341
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014l-9100000000-aa218610bc7cefc5b1ac
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.0245 2.6 34
  51.0288 4.7 63
  53.0426 1.7 22
  55.0586 1.2 16
  65.0433 74.4 999
  66.0498 7.3 98
  67.0542 16.4 220
  68.0526 2.1 28
  77.0409 42.2 566
  78.0361 2.2 29
  80.0517 25.7 345
  81.0585 1.7 22
  82.0667 8.8 118
  83.0516 1.1 14
  91.0426 0.9 12
  92.0507 49.1 659
  93.0578 24.5 328
  94.0322 1.1 14
  94.0656 14.2 190
  106.0651 1.1 14
  108.0441 1.3 17
  108.0683 1.6 21
  109.0745 3.1 41
  110.0595 1.8 24
  119.0597 3.4 45
  120.0439 17.4 233
  137.0457 1.5 20
  138.0565 1 13
//