ACCESSION: MSBNK-Eawag-EA065812
RECORD_TITLE: Oseltamivir; 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 658
CH$NAME: Oseltamivir
CH$NAME: (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid ethyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H28N2O4
CH$EXACT_MASS: 312.2049
CH$SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
CH$LINK: CAS
196618-13-0
CH$LINK: CHEBI
7798
CH$LINK: KEGG
C08092
CH$LINK: PUBCHEM
CID:65028
CH$LINK: INCHIKEY
VSZGPKBBMSAYNT-RRFJBIMHSA-N
CH$LINK: CHEMSPIDER
58540
CH$LINK: COMPTOX
DTXSID9044291
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 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 313.2132
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2122
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: splash10-006x-6900000000-793d9a5e1ce9de381e4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0444 C2H6NO+ 1 60.0444 0.83
65.0386 C5H5+ 1 65.0386 0.05
67.0542 C5H7+ 1 67.0542 0.2
68.0495 C4H6N+ 1 68.0495 0.65
77.0386 C6H5+ 1 77.0386 0.3
80.0495 C5H6N+ 1 80.0495 0.43
82.0652 C5H8N+ 1 82.0651 0.3
83.0492 C5H7O+ 1 83.0491 0.47
92.0495 C6H6N+ 1 92.0495 0.26
93.0335 C6H5O+ 1 93.0335 0.2
93.0573 C6H7N+ 1 93.0573 0.32
94.0652 C6H8N+ 1 94.0651 0.47
95.0491 C6H7O+ 1 95.0491 0.09
95.0855 C7H11+ 1 95.0855 -0.07
105.0448 C6H5N2+ 1 105.0447 0.53
106.0648 C7H8N+ 1 106.0651 -3.45
108.0445 C6H6NO+ 1 108.0444 0.92
108.0685 C6H8N2+ 1 108.0682 2.87
109.076 C6H9N2+ 1 109.076 0.14
110.0601 C6H8NO+ 1 110.06 0.09
111.0439 C6H7O2+ 1 111.0441 -0.95
119.0604 C7H7N2+ 1 119.0604 0.46
120.0444 C7H6NO+ 1 120.0444 0.5
121.0281 C7H5O2+ 1 121.0284 -2.2
122.0964 C8H12N+ 1 122.0964 -0.62
126.0547 C6H8NO2+ 1 126.055 -1.78
133.0763 C8H9N2+ 1 133.076 1.84
134.0601 C8H8NO+ 1 134.06 0.52
136.076 C8H10NO+ 1 136.0757 2.35
137.0472 C7H7NO2+ 1 137.0471 0.51
137.071 C7H9N2O+ 1 137.0709 0.08
138.0549 C7H8NO2+ 1 138.055 -0.11
138.0914 C8H12NO+ 1 138.0913 0.72
161.0713 C9H9N2O+ 1 161.0709 2.55
162.0549 C9H8NO2+ 1 162.055 -0.34
166.0862 C9H12NO2+ 1 166.0863 -0.21
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
60.0444 12589.1 13
65.0386 136381.2 150
67.0542 89284.7 98
68.0495 18055.9 19
77.0386 31192.3 34
80.0495 52182.9 57
82.0652 36604.5 40
83.0492 13637 15
92.0495 261155.8 287
93.0335 182201.1 200
93.0573 130811.2 144
94.0652 624791.7 687
95.0491 23660.4 26
95.0855 10101.8 11
105.0448 7453.2 8
106.0648 5862.6 6
108.0445 13258.1 14
108.0685 9636.6 10
109.076 168402.5 185
110.0601 104975.3 115
111.0439 22669 24
119.0604 42754.8 47
120.0444 907318.5 999
121.0281 8321.4 9
122.0964 5869.2 6
126.0547 5043.4 5
133.0763 6727.5 7
134.0601 15292.7 16
136.076 5273.5 5
137.0472 52243 57
137.071 197329.6 217
138.0549 256924.1 282
138.0914 15648.7 17
161.0713 8429.8 9
162.0549 21351.1 23
166.0862 215846.2 237
//
