ACCESSION: MSBNK-Athens_Univ-AU206804
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-01bi-0900000000-e54a66b05b36ac125c76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0589 C4H9NO3+ 2 119.0577 10.27
120.0435 C7H6NO+ 2 120.0444 -7.17
121.0277 C7H5O2+ 1 121.0284 -6.19
121.0469 C6[13]CH6NO+ 1 121.0475 -4.96
122.059 C7H8NO+ 2 122.06 -8.6
122.0955 C8H12N+ 2 122.0964 -7.51
123.079 C8H11O+ 1 123.0804 -11.91
126.0535 C6H8NO2+ 1 126.055 -11.83
133.0748 C8H9N2+ 2 133.076 -9.01
134.0591 C8H8NO+ 2 134.06 -7.15
136.0744 C8H10NO+ 2 136.0757 -9.14
137.0465 C7H7NO2+ 1 137.0471 -4.32
137.0695 C4H11NO4+ 2 137.0683 8.89
138.0536 C7H8NO2+ 1 138.055 -10.08
138.0737 C4H12NO4+ 1 138.0761 -17.5
138.0902 C8H12NO+ 2 138.0913 -8.23
139.0385 C7H7O3+ 1 139.039 -3.69
139.0573 C2H9N3O4+ 1 139.0588 -10.42
139.0746 C8H11O2+ 1 139.0754 -5.33
151.0845 C5H13NO4+ 2 151.0839 3.71
152.0703 C8H10NO2+ 1 152.0706 -2.13
154.085 C8H12NO2+ 1 154.0863 -8.21
155.0783 C4H13NO5+ 2 155.0788 -3.07
161.0702 C9H9N2O+ 2 161.0709 -4.5
162.0538 C9H8NO2+ 1 162.055 -7.43
163.0579 C4H9N3O4+ 2 163.0588 -5.29
166.0851 C9H12NO2+ 1 166.0863 -7.09
167.0889 C8[13]CH12NO2+ 1 167.0894 -2.99
179.082 C9H11N2O2+ 2 179.0815 3
180.0651 C9H10NO3+ 2 180.0655 -2.55
183.1123 C9H15N2O2+ 1 183.1128 -2.49
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
119.0589 1180 50
120.0435 22568 974
121.0277 356 15
121.0469 1472 63
122.059 356 15
122.0955 420 18
123.079 508 21
126.0535 412 17
133.0748 568 24
134.0591 648 27
136.0744 1588 68
137.0465 1736 74
137.0695 10888 469
138.0536 11696 504
138.0737 1084 46
138.0902 900 38
139.0385 556 23
139.0573 796 34
139.0746 380 16
151.0845 308 13
152.0703 340 14
154.085 324 13
155.0783 456 19
161.0702 888 38
162.0538 2184 94
163.0579 300 12
166.0851 23144 999
167.0889 2272 98
179.082 480 20
180.0651 660 28
183.1123 388 16
//
