ACCESSION: MSBNK-Eawag-EA065804
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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-1900000000-ab2b530339386266bb5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0442 C2H6NO+ 1 60.0444 -3.17
65.0385 C5H5+ 1 65.0386 -1.33
67.0543 C5H7+ 1 67.0542 0.5
68.0493 C4H6N+ 1 68.0495 -2.29
87.055 C3H7N2O+ 1 87.0553 -3.55
92.0495 C6H6N+ 1 92.0495 -0.17
93.0335 C6H5O+ 1 93.0335 -0.44
93.0572 C6H7N+ 1 93.0573 -1.19
94.0652 C6H8N+ 1 94.0651 0.36
95.0491 C6H7O+ 1 95.0491 0.09
109.0761 C6H9N2+ 1 109.076 0.42
110.0601 C6H8NO+ 1 110.06 0.09
111.044 C6H7O2+ 1 111.0441 -0.23
112.0395 C5H6NO2+ 1 112.0393 1.65
119.0606 C7H7N2+ 1 119.0604 2.14
120.0445 C7H6NO+ 1 120.0444 0.58
121.0281 C7H5O2+ 1 121.0284 -2.11
122.0964 C8H12N+ 1 122.0964 -0.29
133.0767 C8H9N2+ 1 133.076 4.7
134.0595 C8H8NO+ 1 134.06 -3.96
136.0757 C8H10NO+ 1 136.0757 0.22
137.071 C7H9N2O+ 1 137.0709 0.52
138.055 C7H8NO2+ 1 138.055 0.33
139.0394 C7H7O3+ 1 139.039 3.02
139.0756 C8H11O2+ 1 139.0754 1.61
140.0702 C7H10NO2+ 1 140.0706 -3.03
151.0864 C8H11N2O+ 1 151.0866 -1.45
161.071 C9H9N2O+ 1 161.0709 0.19
162.055 C9H8NO2+ 1 162.055 0.28
166.0864 C9H12NO2+ 1 166.0863 1.11
179.0814 C9H11N2O2+ 1 179.0815 -0.3
180.0656 C9H10NO3+ 1 180.0655 0.22
183.113 C9H15N2O2+ 1 183.1128 0.91
184.0963 C9H14NO3+ 1 184.0968 -2.88
208.0966 C11H14NO3+ 1 208.0968 -1.2
226.1073 C11H16NO4+ 1 226.1074 -0.37
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
60.0442 22484.3 5
65.0385 37675.6 9
67.0543 57458.5 14
68.0493 31386.9 7
87.055 16771.6 4
92.0495 114237.5 28
93.0335 119044.3 29
93.0572 48916.8 12
94.0652 624117.3 156
95.0491 63070.7 15
109.0761 184571.1 46
110.0601 34537.8 8
111.044 103157.6 25
112.0395 34210.3 8
119.0606 40884.8 10
120.0445 1645714.2 412
121.0281 18856.5 4
122.0964 133295.4 33
133.0767 14155.1 3
134.0595 19111.7 4
136.0757 387166.6 97
137.071 831343.3 208
138.055 372456.2 93
139.0394 48726 12
139.0756 54247 13
140.0702 32671.5 8
151.0864 31023.4 7
161.071 74509 18
162.055 228693.8 57
166.0864 3982140.7 999
179.0814 102991.9 25
180.0656 124854.4 31
183.113 78392.8 19
184.0963 31643.5 7
208.0966 115023 28
226.1073 84271 21
//
