ACCESSION: MSBNK-Eawag-EA065911
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 60%; 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 659
CH$NAME: Oseltamivir carboxylate
CH$NAME: (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H24N2O4
CH$EXACT_MASS: 284.1736
CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
CH$LINK: CAS
187227-45-8
CH$LINK: PUBCHEM
CID:449381
CH$LINK: INCHIKEY
NENPYTRHICXVCS-YNEHKIRRSA-N
CH$LINK: CHEMSPIDER
395929
CH$LINK: COMPTOX
DTXSID50171996
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 285.1822
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1809
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: splash10-000l-4900000000-f7f93b793501a6af313a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0444 C2H6NO+ 1 60.0444 0.83
65.0386 C5H5+ 1 65.0386 0.51
67.0543 C5H7+ 1 67.0542 0.5
68.0495 C4H6N+ 1 68.0495 0.95
77.0385 C6H5+ 1 77.0386 -0.47
80.0495 C5H6N+ 1 80.0495 0.43
82.0652 C5H8N+ 1 82.0651 1.39
83.0492 C5H7O+ 1 83.0491 0.23
92.0495 C6H6N+ 1 92.0495 0.48
93.0335 C6H5O+ 1 93.0335 0.42
93.0574 C6H7N+ 1 93.0573 0.75
94.0652 C6H8N+ 1 94.0651 1
95.0492 C6H7O+ 1 95.0491 0.51
108.0448 C6H6NO+ 1 108.0444 3.42
109.0761 C6H9N2+ 1 109.076 0.51
110.0601 C6H8NO+ 1 110.06 0.82
111.0442 C6H7O2+ 1 111.0441 1.12
112.0392 C5H6NO2+ 1 112.0393 -1.38
119.0604 C7H7N2+ 1 119.0604 0.3
120.0445 C7H6NO+ 1 120.0444 0.91
121.0284 C7H5O2+ 1 121.0284 -0.46
133.0762 C8H9N2+ 1 133.076 0.94
134.0602 C8H8NO+ 1 134.06 0.89
136.0759 C8H10NO+ 1 136.0757 1.25
137.071 C7H9N2O+ 1 137.0709 0.52
138.0551 C7H8NO2+ 1 138.055 0.91
139.0391 C7H7O3+ 1 139.039 0.72
151.0872 C8H11N2O+ 1 151.0866 4.11
155.0816 C7H11N2O2+ 1 155.0815 0.55
156.0656 C7H10NO3+ 1 156.0655 0.19
161.0708 C9H9N2O+ 1 161.0709 -0.93
162.055 C9H8NO2+ 1 162.055 0.28
179.0822 C9H11N2O2+ 1 179.0815 3.72
180.0656 C9H10NO3+ 1 180.0655 0.28
198.0761 C9H12NO4+ 1 198.0761 0.23
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
60.0444 45096.4 29
65.0386 64159.1 42
67.0543 126824.2 83
68.0495 29643.1 19
77.0385 24333.5 16
80.0495 7426.5 4
82.0652 19531.5 12
83.0492 29784.9 19
92.0495 81907.3 54
93.0335 142133.4 93
93.0574 14870.5 9
94.0652 1316139.4 867
95.0492 42949.9 28
108.0448 7800.3 5
109.0761 117643 77
110.0601 94106.4 62
111.0442 48376.3 31
112.0392 5670.7 3
119.0604 27651.4 18
120.0445 972624 641
121.0284 22452.5 14
133.0762 21305.7 14
134.0602 22660.2 14
136.0759 28530.1 18
137.071 515265.2 339
138.0551 1514992.7 999
139.0391 14101.3 9
151.0872 9143.7 6
155.0816 22576.7 14
156.0656 53790.8 35
161.0708 35105.5 23
162.055 122647.4 80
179.0822 5975 3
180.0656 56383.5 37
198.0761 60402.6 39
//
