ACCESSION: MSBNK-PFOS_research_group-FFF00287
RECORD_TITLE: Oseltamivir acid; LC-APPI-QQ; MS2; CE50; [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$NAME: Oseltamivir acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₄H₂₄N₂O₄
CH$EXACT_MASS: 284.17361
CH$SMILES: CCC(CC)OC(C=1)C(NC(C)=O)C(N)CC(C(O)=O)1
CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
CH$LINK: CAS 187227-45-8
CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N
CH$LINK: COMPTOX DTXSID50171996

AC$INSTRUMENT: API2000, Applied
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50V
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820867 min

MS$FOCUSED_ION: BASE_PEAK 94.099998
MS$FOCUSED_ION: PRECURSOR_M/Z 285.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9400000000-8e68463ca57a33733c2a
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//