ACCESSION: MSBNK-Athens_Univ-AU206803
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 313.2119
MS$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$SPLASH: splash10-014i-0900000000-b47b81a2da926f1b38a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0601 C7H7N2+ 1 119.0604 -1.99
120.0437 C7H6NO+ 2 120.0444 -5.87
121.0281 C7H5O2+ 1 121.0284 -2.29
121.0465 C6[13]CH6NO+ 1 121.0475 -8.26
122.0959 C8H12N+ 2 122.0964 -4.24
123.0794 C8H11O+ 1 123.0804 -8.81
133.0758 C8H9N2+ 2 133.076 -1.54
134.0585 C5H10O4+ 2 134.0574 8.53
136.0748 C8H10NO+ 2 136.0757 -6.86
137.0699 C7H9N2O+ 2 137.0709 -7.85
138.0538 C7H8NO2+ 1 138.055 -8.12
138.0731 C2H10N4O3+ 1 138.0747 -11.67
138.0905 C8H12NO+ 2 138.0913 -5.87
139.0367 C7H7O3+ 1 139.039 -16.03
139.0559 C11H7+ 1 139.0542 12.36
139.0743 C8H11O2+ 1 139.0754 -7.52
140.0702 C7H10NO2+ 1 140.0706 -2.68
151.0855 C8H11N2O+ 2 151.0866 -6.99
152.0693 C8H10NO2+ 1 152.0706 -8.91
154.0851 C8H12NO2+ 1 154.0863 -7.33
155.081 C7H11N2O2+ 1 155.0815 -2.94
161.0702 C9H9N2O+ 2 161.0709 -4.59
162.0536 C9H8NO2+ 1 162.055 -8.15
163.0577 C4H9N3O4+ 2 163.0588 -6.79
164.1076 C10H14NO+ 1 164.107 3.85
166.0853 C9H12NO2+ 1 166.0863 -6.01
167.0691 C9H11O3+ 1 167.0703 -6.77
167.0889 C8[13]CH12NO2+ 1 167.0894 -2.99
168.0906 C8H12N2O2+ 2 168.0893 7.59
179.0804 C9H11N2O2+ 1 179.0815 -6.05
180.0648 C9H10NO3+ 2 180.0655 -3.91
183.1122 C9H15N2O2+ 1 183.1128 -3.54
184.0957 C9H14NO3+ 1 184.0968 -5.91
207.1141 C11H15N2O2+ 2 207.1128 6.18
208.0956 C11H14NO3+ 2 208.0968 -5.74
209.101 C11H15NO3+ 1 209.1046 -17.34
225.1218 C11H17N2O3+ 1 225.1234 -6.88
226.1068 C11H16NO4+ 2 226.1074 -2.73
227.1092 C15H15O2+ 1 227.1067 11.14
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
119.0601 964 14
120.0437 22304 334
121.0281 416 6
121.0465 1980 29
122.0959 1460 21
123.0794 732 10
133.0758 632 9
134.0585 388 5
136.0748 5420 81
137.0699 15396 230
138.0538 9216 138
138.0731 1056 15
138.0905 932 13
139.0367 1532 22
139.0559 816 12
139.0743 1544 23
140.0702 1360 20
151.0855 1276 19
152.0693 396 5
154.0851 640 9
155.081 416 6
161.0702 1616 24
162.0536 4848 72
163.0577 644 9
164.1076 372 5
166.0853 66664 999
167.0691 940 14
167.0889 6772 101
168.0906 668 10
179.0804 2196 32
180.0648 2096 31
183.1122 1728 25
184.0957 520 7
207.1141 344 5
208.0956 4076 61
209.101 508 7
225.1218 900 13
226.1068 1564 23
227.1092 500 7
//
