ACCESSION: MSBNK-Eawag-EA065808
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-07fr-0393000000-782bc585f56c5193cc4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
87.0551 C3H7N2O+ 1 87.0553 -1.71
94.0653 C6H8N+ 1 94.0651 1.96
120.0443 C7H6NO+ 1 120.0444 -0.5
136.0757 C8H10NO+ 1 136.0757 0.36
137.0707 C7H9N2O+ 1 137.0709 -1.96
138.0549 C7H8NO2+ 1 138.055 -0.4
140.0706 C7H10NO2+ 1 140.0706 0.18
162.0551 C9H8NO2+ 1 162.055 1.14
166.0864 C9H12NO2+ 1 166.0863 0.69
167.07 C9H11O3+ 1 167.0703 -1.8
179.0815 C9H11N2O2+ 1 179.0815 -0.02
180.0657 C9H10NO3+ 1 180.0655 1.06
208.097 C11H14NO3+ 1 208.0968 0.67
225.1236 C11H17N2O3+ 1 225.1234 0.98
226.1074 C11H16NO4+ 1 226.1074 -0.11
243.134 C11H19N2O4+ 1 243.1339 0.15
296.1857 C16H26NO4+ 1 296.1856 0.12
313.2123 C16H29N2O4+ 1 313.2122 0.5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
87.0551 8200.3 3
94.0653 28352.4 11
120.0443 73047.8 28
136.0757 55545 22
137.0707 27052.1 10
138.0549 13902.3 5
140.0706 16039.6 6
162.0551 45480.4 18
166.0864 1549964.3 614
167.07 10406 4
179.0815 74676.7 29
180.0657 24461.7 9
208.097 1470852.5 582
225.1236 2521546.7 999
226.1074 96342.2 38
243.134 410832 162
296.1857 288751.3 114
313.2123 1624644.4 643
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