ACCESSION: MSBNK-Eawag-EA065910
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 659
CH$NAME: Oseltamivir carboxylate
CH$NAME: (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H24N2O4
CH$EXACT_MASS: 284.1736
CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)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$LINK: PUBCHEM
CID:449381
CH$LINK: INCHIKEY
NENPYTRHICXVCS-YNEHKIRRSA-N
CH$LINK: CHEMSPIDER
395929
CH$LINK: COMPTOX
DTXSID50171996
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 285.1822
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-000i-2900000000-7fa432fed302ed104d7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0444 C2H6NO+ 1 60.0444 0.83
65.0386 C5H5+ 1 65.0386 0.67
67.0543 C5H7+ 1 67.0542 1.09
68.0495 C4H6N+ 1 68.0495 0.95
77.0387 C6H5+ 1 77.0386 1.73
83.0492 C5H7O+ 1 83.0491 1.19
92.0496 C6H6N+ 1 92.0495 1.13
93.0336 C6H5O+ 1 93.0335 1.06
93.0573 C6H7N+ 1 93.0573 0.53
94.0652 C6H8N+ 1 94.0651 1.22
95.0492 C6H7O+ 1 95.0491 0.83
108.0446 C6H6NO+ 1 108.0444 1.76
109.0761 C6H9N2+ 1 109.076 0.6
110.0601 C6H8NO+ 1 110.06 0.63
111.0441 C6H7O2+ 1 111.0441 0.67
111.0917 C6H11N2+ 1 111.0917 0.41
112.0392 C5H6NO2+ 1 112.0393 -1.29
119.0606 C7H7N2+ 1 119.0604 1.89
120.0445 C7H6NO+ 1 120.0444 1.25
121.0284 C7H5O2+ 1 121.0284 -0.05
133.0762 C8H9N2+ 1 133.076 1.24
136.0758 C8H10NO+ 1 136.0757 0.81
137.0711 C7H9N2O+ 1 137.0709 1.1
138.0551 C7H8NO2+ 1 138.055 1.2
139.039 C7H7O3+ 1 139.039 0.36
151.0868 C8H11N2O+ 1 151.0866 1.53
155.0816 C7H11N2O2+ 1 155.0815 0.94
156.0656 C7H10NO3+ 1 156.0655 0.58
161.0711 C9H9N2O+ 1 161.0709 1.25
162.0551 C9H8NO2+ 1 162.055 0.96
179.0817 C9H11N2O2+ 1 179.0815 1.15
180.0656 C9H10NO3+ 1 180.0655 0.67
197.0922 C9H13N2O3+ 1 197.0921 0.77
198.0762 C9H12NO4+ 1 198.0761 0.74
215.1019 C9H15N2O4+ 1 215.1026 -3.18
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
60.0444 55272.6 22
65.0386 28406.4 11
67.0543 68602.3 28
68.0495 28775.8 11
77.0387 20335.8 8
83.0492 22829.1 9
92.0496 31456.4 12
93.0336 71734.3 29
93.0573 5750 2
94.0652 949785 390
95.0492 33584.2 13
108.0446 5050.6 2
109.0761 51835.8 21
110.0601 41595 17
111.0441 81729.6 33
111.0917 6290.1 2
112.0392 6136.5 2
119.0606 33247.5 13
120.0445 717403.6 294
121.0284 18723.7 7
133.0762 17219.6 7
136.0758 73710.1 30
137.0711 537295.6 220
138.0551 2429463.4 999
139.039 30069.9 12
151.0868 12019.5 4
155.0816 43637 17
156.0656 95163.4 39
161.0711 30483.5 12
162.0551 196122.2 80
179.0817 54790 22
180.0656 364368.4 149
197.0922 99605 40
198.0762 432231.2 177
215.1019 19470.2 8
//
