ACCESSION: MSBNK-Eawag-EA065803
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 30%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 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: splash10-014i-0920000000-274bd00e87c126ea0431
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0493 C6H6N+ 1 92.0495 -2.34
93.0336 C6H5O+ 1 93.0335 1.38
93.0568 C6H7N+ 1 93.0573 -4.84
94.0652 C6H8N+ 1 94.0651 0.58
95.0489 C6H7O+ 1 95.0491 -2.43
109.0762 C6H9N2+ 1 109.076 1.88
111.0442 C6H7O2+ 1 111.0441 1.21
112.0396 C5H6NO2+ 1 112.0393 2.19
119.0604 C7H7N2+ 1 119.0604 0.3
120.0444 C7H6NO+ 1 120.0444 0.33
121.029 C7H5O2+ 1 121.0284 4.58
122.0966 C8H12N+ 1 122.0964 1.43
123.0807 C8H11O+ 1 123.0804 1.94
136.0758 C8H10NO+ 1 136.0757 0.51
137.071 C7H9N2O+ 1 137.0709 0.22
138.055 C7H8NO2+ 1 138.055 0.33
139.0387 C7H7O3+ 1 139.039 -2.02
139.0753 C8H11O2+ 1 139.0754 -0.04
140.0705 C7H10NO2+ 1 140.0706 -0.68
151.0872 C8H11N2O+ 1 151.0866 3.84
156.0659 C7H10NO3+ 1 156.0655 2.44
161.0708 C9H9N2O+ 1 161.0709 -1.18
162.0549 C9H8NO2+ 1 162.055 -0.03
164.1066 C10H14NO+ 1 164.107 -2.14
166.0864 C9H12NO2+ 1 166.0863 1.11
167.0704 C9H11O3+ 1 167.0703 0.71
179.0815 C9H11N2O2+ 1 179.0815 0.09
180.0656 C9H10NO3+ 1 180.0655 0.39
183.1128 C9H15N2O2+ 1 183.1128 0.14
184.0968 C9H14NO3+ 1 184.0968 0.11
208.0969 C11H14NO3+ 1 208.0968 0.43
225.1236 C11H17N2O3+ 1 225.1234 1.03
226.1075 C11H16NO4+ 1 226.1074 0.42
243.1342 C11H19N2O4+ 1 243.1339 0.89
296.1863 C16H26NO4+ 1 296.1856 2.11
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
92.0493 32535 6
93.0336 41520.7 8
93.0568 21071.6 4
94.0652 168366.9 32
95.0489 13155.2 2
109.0762 17193.4 3
111.0442 53150 10
112.0396 22728.2 4
119.0604 36568.5 7
120.0444 690334.4 135
121.029 14596.5 2
122.0966 83239.8 16
123.0807 12773.2 2
136.0758 412799.9 80
137.071 315270.6 61
138.055 145875.3 28
139.0387 25986.1 5
139.0753 64473.5 12
140.0705 61877.9 12
151.0872 15346.4 3
156.0659 11306.6 2
161.0708 44879.4 8
162.0549 221333.8 43
164.1066 32412.5 6
166.0864 5097742.5 999
167.0704 91482.4 17
179.0815 249071 48
180.0656 144712.9 28
183.1128 40603.5 7
184.0968 25090.7 4
208.0969 1333651.3 261
225.1236 640134.4 125
226.1075 340345.1 66
243.1342 98594.6 19
296.1863 58676.4 11
//
