ACCESSION: MSBNK-Athens_Univ-AU206702
RECORD_TITLE: Oseltamivir-carboxylate; 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 2067
CH$NAME: Oseltamivir-carboxylate
CH$NAME: Oseltamivir acid
CH$NAME: (3R,4R,5S)-4-acetamido-5-azaniumyl-3-pentan-3-yloxycyclohexene-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H24N2O4
CH$EXACT_MASS: 284.1736072
CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
CH$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: CHEBI
73139
CH$LINK: PUBCHEM
CID:449381
CH$LINK: INCHIKEY
NENPYTRHICXVCS-YNEHKIRRSA-N
CH$LINK: CHEMSPIDER
395929
CH$LINK: COMPTOX
DTXSID50171996
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 4.6 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$FOCUSED_ION: BASE_PEAK 150.1116
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1809
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$SPLASH: splash10-000i-0900000000-996218d290e0df10c061
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0606 C7H7N2+ 1 119.0604 2.23
120.0436 C7H6NO+ 2 120.0444 -6.35
136.0757 C8H10NO+ 2 136.0757 -0.13
137.07 C7H9N2O+ 2 137.0709 -6.6
138.0544 C7H8NO2+ 1 138.055 -3.83
139.0382 C7H7O3+ 1 139.039 -5.65
139.0575 C6[13]CH8NO2+ 1 139.0581 -4.31
156.0657 C7H10NO3+ 2 156.0655 1.45
161.0701 C9H9N2O+ 2 161.0709 -5.47
162.0542 C9H8NO2+ 1 162.055 -4.36
179.0811 C9H11N2O2+ 1 179.0815 -2.49
180.0646 C9H10NO3+ 1 180.0655 -5.33
181.0686 C8[13]CH10NO3+ 1 181.0687 -0.55
197.0912 C9H13N2O3+ 1 197.0921 -4.59
198.0756 C9H12NO4+ 2 198.0761 -2.21
198.0947 C13H12NO+ 1 198.0913 16.78
199.0772 C13H11O2+ 1 199.0754 9.04
215.1016 C9H15N2O4+ 1 215.1026 -4.91
268.1558 C14H22NO4+ 1 268.1543 5.47
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
119.0606 344 19
120.0436 2320 132
136.0757 548 31
137.07 2328 133
138.0544 17436 999
139.0382 700 40
139.0575 1720 98
156.0657 492 28
161.0701 340 19
162.0542 1064 60
179.0811 764 43
180.0646 6252 358
181.0686 808 46
197.0912 4548 260
198.0756 5156 295
198.0947 564 32
199.0772 640 36
215.1016 1844 105
268.1558 552 31
//