ACCESSION: MSBNK-Eawag-EA065912
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0076-8900000000-bf0818aa3027cf9028ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
60.0444 C2H6NO+ 1 60.0444 1
65.0386 C5H5+ 1 65.0386 0.67
67.0543 C5H7+ 1 67.0542 0.8
68.0496 C4H6N+ 1 68.0495 1.39
77.0386 C6H5+ 1 77.0386 0.82
80.0495 C5H6N+ 1 80.0495 0.55
82.0651 C5H8N+ 1 82.0651 -0.07
83.0492 C5H7O+ 1 83.0491 0.83
92.0496 C6H6N+ 1 92.0495 0.92
93.0336 C6H5O+ 1 93.0335 0.95
93.0573 C6H7N+ 1 93.0573 0.42
94.0652 C6H8N+ 1 94.0651 1
95.0492 C6H7O+ 1 95.0491 1.04
105.0448 C6H5N2+ 1 105.0447 0.34
108.0446 C6H6NO+ 1 108.0444 1.57
108.068 C6H8N2+ 1 108.0682 -1.57
109.052 C6H7NO+ 1 109.0522 -1.79
109.0761 C6H9N2+ 1 109.076 0.51
110.0601 C6H8NO+ 1 110.06 0.82
111.0441 C6H7O2+ 1 111.0441 0.49
119.0604 C7H7N2+ 1 119.0604 0.55
120.0445 C7H6NO+ 1 120.0444 1.08
121.0284 C7H5O2+ 1 121.0284 0.28
134.0602 C8H8NO+ 1 134.06 1.42
137.071 C7H9N2O+ 1 137.0709 0.44
138.055 C7H8NO2+ 1 138.055 0.62
156.0652 C7H10NO3+ 1 156.0655 -2.3
161.0713 C9H9N2O+ 1 161.0709 2.24
162.0551 C9H8NO2+ 1 162.055 0.65
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0386 8847.8 7
60.0444 30831.8 25
65.0386 140604.5 118
67.0543 192164.7 161
68.0496 27827.7 23
77.0386 83264.1 69
80.0495 36959.2 31
82.0651 39056 32
83.0492 22007.1 18
92.0496 173215.1 145
93.0336 204131.1 171
93.0573 50940 42
94.0652 1190157 999
95.0492 49891.8 41
105.0448 29595.7 24
108.0446 16774.7 14
108.068 6957.3 5
109.052 7183.1 6
109.0761 107206.9 89
110.0601 164018.3 137
111.0441 27122.9 22
119.0604 49290.5 41
120.0445 878184.2 737
121.0284 8704 7
134.0602 22666.8 19
137.071 220556.8 185
138.055 661421.6 555
156.0652 11169.5 9
161.0713 10405.4 8
162.0551 30429.9 25
//
