MassBank Record: FFF00287



 Oseltamivir acid; LC-APPI-QQ; MS2; CE50; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00287
RECORD_TITLE: Oseltamivir acid; LC-APPI-QQ; MS2; CE50; [M+H]+
DATE: 2016.01.19 (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$SPLASH: splash10-0006-9400000000-8e68463ca57a33733c2a PK$NUM_PEAK: 252 PK$PEAK: m/z int. rel.int. 38.599998 1350.500000 1 38.900002 1350.500000 1 41.153846 35113.000000 4 41.875001 16206.000000 2 43.129052 883227.000000 88 43.799999 12154.500000 1 44.191666 32412.000000 3 45.172222 48618.000000 5 46.163636 14855.500000 1 46.900002 1350.500000 1 48.700001 1350.500000 1 49.900002 1350.500000 1 50.500000 1350.500000 1 50.900002 2701.000000 1 51.099998 6752.500000 1 51.599998 1350.500000 1 52.299999 1350.500000 1 52.500000 1350.500000 1 53.100001 8103.000000 1 54.099998 1350.500000 1 55.044445 48618.000000 5 55.750000 2701.000000 1 56.225000 5402.000000 1 57.100000 18907.000000 2 57.900000 4051.500000 1 58.200001 1350.500000 1 58.400002 1350.500000 1 60.062761 645539.000000 65 61.700001 2701.000000 1 62.299999 1350.500000 1 62.700001 2701.000000 1 62.900002 1350.500000 1 63.500000 1350.500000 1 63.700001 6752.500000 1 65.100797 1355902.000000 136 67.113532 1996039.000000 200 68.800003 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