ACCESSION: MSBNK-Athens_Univ-AU206801
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2068
CH$NAME: Oseltamivir
CH$NAME: ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H28N2O4
CH$EXACT_MASS: 312.2049074
CH$SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
CH$LINK: CAS
196618-13-0
CH$LINK: CHEBI
7798
CH$LINK: KEGG
C08092
CH$LINK: PUBCHEM
CID:65028
CH$LINK: INCHIKEY
VSZGPKBBMSAYNT-RRFJBIMHSA-N
CH$LINK: CHEMSPIDER
58540
CH$LINK: COMPTOX
DTXSID9044291
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.2129
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-01t9-0193000000-f5d60d35ef59bb0d3d88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0435 C7H6NO+ 2 120.0444 -7.07
136.0748 C8H10NO+ 2 136.0757 -6.72
137.0713 C7H9N2O+ 1 137.0709 2.79
140.0701 C7H10NO2+ 1 140.0706 -3.38
162.0536 C9H8NO2+ 1 162.055 -8.61
166.0856 C9H12NO2+ 1 166.0863 -4
167.0887 C8[13]CH12NO2+ 1 167.0902 -8.92
179.0807 C9H11N2O2+ 1 179.0815 -4.55
180.0649 C9H10NO3+ 2 180.0655 -3.42
208.0967 C11H14NO3+ 2 208.0968 -0.44
209.0992 C10[13]CH14NO3+ 1 209.1 -3.83
210.102 C14[13]CH13O+ 1 210.1 9.56
225.1234 C11H17N2O3+ 2 225.1234 0.36
226.1076 C11H16NO4+ 2 226.1074 0.94
226.1264 C10[13]CH17N2O3+ 1 226.1264 0
227.1288 C9[13]C2H17N2O3+ 1 227.1286 0.88
243.1338 C11H19N2O4+ 2 243.1339 -0.59
244.1377 C10[13]CH19N2O4+ 1 244.1378 -0.61
296.1862 C16H26NO4+ 1 296.1856 1.89
297.1893 C15[13]CH26NO4+ 1 297.1895 -0.8
313.2125 C16H29N2O4+ 1 313.2122 1.14
314.2153 C15[13]CH29N2O4+ 1 314.2153 0
315.2184 C14[13]C2H29N2O4+ 1 315.2178 1.9
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
120.0435 2564 12
136.0748 2260 10
137.0713 1628 7
140.0701 1380 6
162.0536 1716 8
166.0856 53672 253
167.0887 6000 28
179.0807 5268 24
180.0649 1516 7
208.0967 98508 465
209.0992 13360 63
210.102 1256 5
225.1234 211376 999
226.1076 5308 25
226.1264 25296 119
227.1288 2324 10
243.1338 33644 159
244.1377 4496 21
296.1862 16476 77
297.1893 2984 14
313.2125 143588 678
314.2153 26592 126
315.2184 2848 13
//
