ACCESSION: MSBNK-Eawag-EA065806
RECORD_TITLE: Oseltamivir; 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 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 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: splash10-006x-6900000000-c732121f239f135b134c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0444 C2H6NO+ 1 60.0444 0.16
65.0386 C5H5+ 1 65.0386 0.05
67.0542 C5H7+ 1 67.0542 0.05
68.0495 C4H6N+ 1 68.0495 1.09
77.0386 C6H5+ 1 77.0386 0.3
80.0495 C5H6N+ 1 80.0495 0.18
82.0652 C5H8N+ 1 82.0651 0.54
83.0492 C5H7O+ 1 83.0491 0.83
92.0495 C6H6N+ 1 92.0495 0.16
93.0335 C6H5O+ 1 93.0335 0.31
93.0573 C6H7N+ 1 93.0573 -0.33
94.0651 C6H8N+ 1 94.0651 0.05
95.0492 C6H7O+ 1 95.0491 0.62
108.0446 C6H6NO+ 1 108.0444 1.94
109.076 C6H9N2+ 1 109.076 -0.04
110.0601 C6H8NO+ 1 110.06 0.45
111.0441 C6H7O2+ 1 111.0441 0.31
119.0602 C7H7N2+ 1 119.0604 -1.21
120.0444 C7H6NO+ 1 120.0444 0
122.0966 C8H12N+ 1 122.0964 1.59
133.0759 C8H9N2+ 1 133.076 -1.01
134.0602 C8H8NO+ 1 134.06 0.89
137.0472 C7H7NO2+ 1 137.0471 0.22
137.0709 C7H9N2O+ 1 137.0709 -0.43
138.055 C7H8NO2+ 1 138.055 0.18
138.0912 C8H12NO+ 1 138.0913 -1.31
162.0548 C9H8NO2+ 1 162.055 -0.89
166.0862 C9H12NO2+ 1 166.0863 -0.27
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
60.0444 23492.3 14
65.0386 248312.8 158
67.0542 154094.2 98
68.0495 38036.4 24
77.0386 52502.5 33
80.0495 89456 56
82.0652 68467.7 43
83.0492 34802.5 22
92.0495 421688.2 268
93.0335 329777.5 209
93.0573 238930.4 152
94.0651 1080883 688
95.0492 45529.9 28
108.0446 27254.5 17
109.076 330375.8 210
110.0601 205171 130
111.0441 40175.8 25
119.0602 91867.3 58
120.0444 1569079.3 999
122.0966 18264.2 11
133.0759 23561.2 15
134.0602 27636.4 17
137.0472 71367.2 45
137.0709 373826.7 238
138.055 427364.1 272
138.0912 33728 21
162.0548 40158.6 25
166.0862 378213.5 240
//
