ACCESSION: MSBNK-Eawag-EA065813
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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-9600000000-ebf8dd7bcfb3a4844078
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.5
60.0444 C2H6NO+ 1 60.0444 -0.5
65.0386 C5H5+ 1 65.0386 0.67
66.0465 C5H6+ 1 66.0464 1.04
67.0417 C4H5N+ 1 67.0417 -0.01
67.0543 C5H7+ 1 67.0542 0.5
68.0495 C4H6N+ 1 68.0495 -0.08
77.0386 C6H5+ 1 77.0386 0.17
80.0495 C5H6N+ 1 80.0495 0.3
82.0652 C5H8N+ 1 82.0651 0.3
83.0491 C5H7O+ 1 83.0491 -0.38
92.0495 C6H6N+ 1 92.0495 0.7
93.0335 C6H5O+ 1 93.0335 0.42
93.0573 C6H7N+ 1 93.0573 0.53
94.0652 C6H8N+ 1 94.0651 0.68
95.0491 C6H7O+ 1 95.0491 -0.33
105.0447 C6H5N2+ 1 105.0447 0.15
105.0699 C8H9+ 1 105.0699 -0.25
106.0652 C7H8N+ 1 106.0651 0.7
108.0444 C6H6NO+ 1 108.0444 0.09
108.0682 C6H8N2+ 1 108.0682 0.28
109.0761 C6H9N2+ 1 109.076 0.32
110.0601 C6H8NO+ 1 110.06 0.18
111.0441 C6H7O2+ 1 111.0441 0.67
119.0604 C7H7N2+ 1 119.0604 0.13
120.0444 C7H6NO+ 1 120.0444 0.41
121.0283 C7H5O2+ 1 121.0284 -0.63
126.0548 C6H8NO2+ 1 126.055 -0.99
133.0761 C8H9N2+ 1 133.076 0.49
134.0602 C8H8NO+ 1 134.06 1.12
137.0472 C7H7NO2+ 1 137.0471 0.22
137.071 C7H9N2O+ 1 137.0709 0.08
138.055 C7H8NO2+ 1 138.055 0.18
138.0911 C8H12NO+ 1 138.0913 -1.45
166.0862 C9H12NO2+ 1 166.0863 -0.21
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0386 6355.8 11
60.0444 4563.5 8
65.0386 191465.1 347
66.0465 8554.5 15
67.0417 5613.8 10
67.0543 87157.8 158
68.0495 14604.7 26
77.0386 56692.2 102
80.0495 76373.1 138
82.0652 80055.5 145
83.0491 10933 19
92.0495 331531.5 601
93.0335 167382.6 303
93.0573 124334.7 225
94.0652 406537.9 737
95.0491 13885.3 25
105.0447 18697.8 33
105.0699 3367.4 6
106.0652 4675.8 8
108.0444 14342.3 26
108.0682 12588.1 22
109.0761 107781.5 195
110.0601 126859.8 230
111.0441 3593.8 6
119.0604 53474.3 96
120.0444 550788 999
121.0283 2886.1 5
126.0548 4023.9 7
133.0761 3820.8 6
134.0602 4955.2 8
137.0472 50022.8 90
137.071 57101.6 103
138.055 107182.7 194
138.0911 6006.9 10
166.0862 25224.1 45
//
