ACCESSION: MSBNK-Eawag-EA065913
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0006-9400000000-81c8bac9c97487c581ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.69
60.0444 C2H6NO+ 1 60.0444 0.5
65.0386 C5H5+ 1 65.0386 0.82
67.0543 C5H7+ 1 67.0542 0.65
68.0495 C4H6N+ 1 68.0495 0.8
77.0386 C6H5+ 1 77.0386 0.69
80.0495 C5H6N+ 1 80.0495 0.55
81.0574 C5H7N+ 1 81.0573 0.73
82.0652 C5H8N+ 1 82.0651 0.78
83.0492 C5H7O+ 1 83.0491 0.71
92.0495 C6H6N+ 1 92.0495 0.7
93.0336 C6H5O+ 1 93.0335 0.63
93.0573 C6H7N+ 1 93.0573 0.53
94.0652 C6H8N+ 1 94.0651 1
95.0492 C6H7O+ 1 95.0491 0.51
105.0448 C6H5N2+ 1 105.0447 0.34
108.0444 C6H6NO+ 1 108.0444 0.37
108.0682 C6H8N2+ 1 108.0682 0.19
109.0522 C6H7NO+ 1 109.0522 0.14
109.0761 C6H9N2+ 1 109.076 0.51
110.0601 C6H8NO+ 1 110.06 0.45
119.0604 C7H7N2+ 1 119.0604 0.55
120.0445 C7H6NO+ 1 120.0444 0.75
121.0283 C7H5O2+ 1 121.0284 -0.54
133.0763 C8H9N2+ 1 133.076 1.84
134.0602 C8H8NO+ 1 134.06 1.42
137.071 C7H9N2O+ 1 137.0709 0.59
138.055 C7H8NO2+ 1 138.055 0.18
162.0556 C9H8NO2+ 1 162.055 3.67
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0385 13123.2 16
60.0444 21418.5 26
65.0386 204318.5 250
67.0543 179322.5 220
68.0495 21643.9 26
77.0386 140061.4 172
80.0495 55169.1 67
81.0574 3455.5 4
82.0652 61740.2 75
83.0492 13882.7 17
92.0495 261955.8 321
93.0336 206630.4 253
93.0573 97359.9 119
94.0652 813475.6 999
95.0492 39170.1 48
105.0448 44903.6 55
108.0444 12906.6 15
108.0682 10265.7 12
109.0522 12521.9 15
109.0761 67730.4 83
110.0601 144427 177
119.0604 47389.9 58
120.0445 549860.2 675
121.0283 5535.5 6
133.0763 4890.3 6
134.0602 9260.4 11
137.071 58666.8 72
138.055 175311.7 215
162.0556 3612.8 4
//
