MassBank Record: FFF00288



 Oseltamivir acid; LC-APPI-QQ; MS2; CE40; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00288
RECORD_TITLE: Oseltamivir acid; LC-APPI-QQ; MS2; CE40; [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 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$SPLASH: splash10-0076-8900000000-c35642c3aacc04c4879f PK$NUM_PEAK: 249 PK$PEAK: m/z int. rel.int. 39.000000 1350.500000 1 40.150000 2701.000000 1 41.037499 10804.000000 1 43.094103 549653.500000 48 44.041379 39164.500000 3 44.875001 16206.000000 1 45.799999 2701.000000 1 46.099999 10804.000000 1 47.200001 1350.500000 1 50.799999 2701.000000 1 51.099998 1350.500000 1 51.799999 1350.500000 1 52.700001 1350.500000 1 53.050000 5402.000000 1 53.500000 1350.500000 1 54.099998 1350.500000 1 54.299999 1350.500000 1 54.922223 12154.500000 1 55.200001 8103.000000 1 55.400002 2701.000000 1 55.699999 4051.500000 1 56.099998 2701.000000 1 56.400002 4051.500000 1 57.133333 16206.000000 1 57.700001 2701.000000 1 58.200001 2701.000000 1 60.093137 688755.000000 60 61.799999 1350.500000 1 62.400002 1350.500000 1 63.200001 1350.500000 1 63.700001 2701.000000 1 63.900002 1350.500000 1 64.099998 6752.500000 1 65.125000 313316.000000 27 65.812503 10804.000000 1 67.099724 979112.500000 85 68.086070 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