MassBank Record: FFF00286



 Oseltamivir acid; LC-APPI-QQ; MS2; CE60; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00286
RECORD_TITLE: Oseltamivir acid; LC-APPI-QQ; MS2; CE60; [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 60V AC$CHROMATOGRAPHY: RETENTION_TIME 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 94.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 285.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9100000000-96f63977a76f7f01b639 PK$NUM_PEAK: 240 PK$PEAK: m/z int. rel.int. 38.500000 1350.500000 1 38.799999 1350.500000 1 39.200001 2701.000000 1 39.400002 1350.500000 1 39.599998 1350.500000 1 40.099998 2701.000000 1 41.073333 121545.000000 23 43.067797 956154.000000 178 44.268750 43216.000000 8 45.052632 51319.000000 10 46.084614 17556.500000 3 49.599998 1350.500000 1 49.900002 1350.500000 1 50.099998 1350.500000 1 50.299999 1350.500000 1 50.500000 5402.000000 1 51.016667 16206.000000 3 51.900002 2701.000000 1 52.400002 4051.500000 1 52.599998 4051.500000 1 53.266666 28360.500000 5 53.799999 5402.000000 1 54.346667 20257.500000 4 55.053448 156658.000000 29 55.750000 2701.000000 1 56.000000 6752.500000 1 57.133333 8103.000000 2 58.200001 2701.000000 1 60.096238 430809.500000 80 60.900002 2701.000000 1 61.200001 1350.500000 1 62.000000 2701.000000 1 62.350000 2701.000000 1 62.599998 1350.500000 1 65.088996 3092645.000000 576 67.100000 2466013.000000 459 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