ACCESSION: MSBNK-Eawag-EA065906
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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: splash10-0076-9800000000-9d807e1128be003d4eee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.14
60.0444 C2H6NO+ 1 60.0444 -0.5
65.0386 C5H5+ 1 65.0386 0.36
67.0543 C5H7+ 1 67.0542 0.65
68.0495 C4H6N+ 1 68.0495 0.8
77.0386 C6H5+ 1 77.0386 -0.09
80.0495 C5H6N+ 1 80.0495 0.18
82.0651 C5H8N+ 1 82.0651 -0.43
83.0493 C5H7O+ 1 83.0491 2.15
92.0495 C6H6N+ 1 92.0495 0.26
93.0336 C6H5O+ 1 93.0335 0.74
93.0573 C6H7N+ 1 93.0573 -0.11
94.0652 C6H8N+ 1 94.0651 0.79
95.049 C6H7O+ 1 95.0491 -1.07
105.0446 C6H5N2+ 1 105.0447 -0.81
108.0444 C6H6NO+ 1 108.0444 0.46
109.052 C6H7NO+ 1 109.0522 -1.52
109.0761 C6H9N2+ 1 109.076 0.51
110.06 C6H8NO+ 1 110.06 0
111.0443 C6H7O2+ 1 111.0441 1.84
119.0605 C7H7N2+ 1 119.0604 0.88
120.0444 C7H6NO+ 1 120.0444 0.5
121.028 C7H5O2+ 1 121.0284 -3.77
133.0762 C8H9N2+ 1 133.076 1.39
134.0597 C8H8NO+ 1 134.06 -2.31
137.071 C7H9N2O+ 1 137.0709 0.3
138.055 C7H8NO2+ 1 138.055 0.33
156.0662 C7H10NO3+ 1 156.0655 4.55
161.0711 C9H9N2O+ 1 161.0709 0.81
162.055 C9H8NO2+ 1 162.055 0.03
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0387 14700.5 8
60.0444 43668.6 24
65.0386 235419.2 133
67.0543 268127.4 151
68.0495 48062.9 27
77.0386 129605.7 73
80.0495 68615.5 38
82.0651 73725.9 41
83.0493 40833.1 23
92.0495 277711 157
93.0336 317301 179
93.0573 82201.6 46
94.0652 1765125.3 999
95.049 66072.7 37
105.0446 34660.6 19
108.0444 18629.8 10
109.052 20352.9 11
109.0761 177663.2 100
110.06 235469.3 133
111.0443 23136.1 13
119.0605 72995.1 41
120.0444 1329827.3 752
121.028 22899.8 12
133.0762 15505.7 8
134.0597 22721.6 12
137.071 356640.9 201
138.055 977419.8 553
156.0662 13868.3 7
161.0711 14548.7 8
162.055 36549.5 20
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