ACCESSION: MSBNK-PFOS_research_group-FFF00288
RECORD_TITLE: Oseltamivir acid; LC-APPI-QQ; MS2; CE40; [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 40V
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 94.199997
MS$FOCUSED_ION: PRECURSOR_M/Z 285.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0076-8900000000-c35642c3aacc04c4879f
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//
