ACCESSION: MSBNK-PFOS_research_group-FFF00283
RECORD_TITLE: Oseltamivir; LC-APPI-QQ; MS2; CE20; [M+H]+
DATE: 2016.01.19 (Created 2011.04.26)
AUTHORS: Atsushi Yamamoto
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.
CH$NAME: Oseltamivir
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C16H28N2O4
CH$EXACT_MASS: 312.20491
CH$SMILES: CCOC(=O)C(C1)=CC(OC(CC)CC)C(NC(C)=O)C(N)1
CH$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
CH$LINK: COMPTOX
DTXSID9044291
AC$INSTRUMENT: API2000, Applied
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20V
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 166.000000
MS$FOCUSED_ION: PRECURSOR_M/Z 313.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0690-0890000000-01c66fcaa8da4e75ec27
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//
