ACCESSION: MSBNK-Athens_Univ-AU206802
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.04
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.8 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$FOCUSED_ION: BASE_PEAK 313.2121
MS$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$SPLASH: splash10-014i-0930000000-4bafe71e1cfce532c69e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0437 C7H6NO+ 2 120.0444 -5.5
121.0473 C4H9O4+ 1 121.0495 -18.09
122.0955 C8H12N+ 2 122.0964 -7.46
136.0747 C8H10NO+ 2 136.0757 -7.48
137.0704 C7H9N2O+ 2 137.0709 -4.22
138.054 C7H8NO2+ 1 138.055 -6.75
138.0734 C4H12NO4+ 1 138.0761 -19.24
139.0382 C7H7O3+ 1 139.039 -5.69
139.0737 C8H11O2+ 2 139.0754 -11.59
140.0698 C7H10NO2+ 1 140.0706 -5.76
151.0869 C8H11N2O+ 2 151.0866 2.05
161.0698 C9H9N2O+ 2 161.0709 -7.03
162.0542 C9H8NO2+ 1 162.055 -4.64
163.058 C4H9N3O4+ 2 163.0588 -4.69
166.0854 C9H12NO2+ 1 166.0863 -4.97
167.0692 C9H11O3+ 1 167.0703 -6.13
167.0885 C8[13]CH12NO2+ 1 167.0894 -5.39
168.0909 C12[13]CH11+ 1 168.0894 8.73
179.0804 C9H11N2O2+ 1 179.0815 -5.97
180.0648 C9H10NO3+ 2 180.0655 -3.98
180.0826 C13H10N+ 1 180.0808 9.88
183.1123 C9H15N2O2+ 1 183.1128 -2.81
184.0961 C9H14NO3+ 2 184.0968 -3.99
207.1127 C11H15N2O2+ 2 207.1128 -0.27
208.0961 C11H14NO3+ 2 208.0968 -3.27
209.0994 C10[13]CH14NO3+ 1 209.1007 -6.38
225.1231 C11H17N2O3+ 2 225.1234 -1.18
226.1068 C11H16NO4+ 2 226.1074 -2.48
226.124 C10[13]CH17N2O3+ 1 226.1273 -14.34
227.1092 C15H15O2+ 1 227.1067 11.12
243.1332 C11H19N2O4+ 2 243.1339 -3.06
296.186 C16H26NO4+ 1 296.1856 1.4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
120.0437 11820 114
121.0473 1040 10
122.0955 1092 10
136.0747 7416 71
137.0704 9220 89
138.054 3596 34
138.0734 812 7
139.0382 688 6
139.0737 1524 14
140.0698 1936 18
151.0869 908 8
161.0698 1744 16
162.0542 4964 47
163.058 580 5
166.0854 103368 999
167.0692 3084 29
167.0885 9248 89
168.0909 1004 9
179.0804 5896 56
180.0648 4284 41
180.0826 600 5
183.1123 1956 18
184.0961 808 7
207.1127 780 7
208.0961 37780 365
209.0994 5116 49
225.1231 13652 131
226.1068 6676 64
226.124 1612 15
227.1092 764 7
243.1332 2060 19
296.186 1304 12
//
