ACCESSION: EA065812
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 58540
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  60.0444 1 C2H6NO+ 60.0444 0.83
  65.0386 1 C5H5+ 65.0386 0.05
  67.0542 1 C5H7+ 67.0542 0.2
  68.0495 1 C4H6N+ 68.0495 0.65
  77.0386 1 C6H5+ 77.0386 0.3
  80.0495 1 C5H6N+ 80.0495 0.43
  82.0652 1 C5H8N+ 82.0651 0.3
  83.0492 1 C5H7O+ 83.0491 0.47
  92.0495 1 C6H6N+ 92.0495 0.26
  93.0335 1 C6H5O+ 93.0335 0.2
  93.0573 1 C6H7N+ 93.0573 0.32
  94.0652 1 C6H8N+ 94.0651 0.47
  95.0491 1 C6H7O+ 95.0491 0.09
  95.0855 1 C7H11+ 95.0855 -0.07
  105.0448 1 C6H5N2+ 105.0447 0.53
  106.0648 1 C7H8N+ 106.0651 -3.45
  108.0445 1 C6H6NO+ 108.0444 0.92
  108.0685 1 C6H8N2+ 108.0682 2.87
  109.076 1 C6H9N2+ 109.076 0.14
  110.0601 1 C6H8NO+ 110.06 0.09
  111.0439 1 C6H7O2+ 111.0441 -0.95
  119.0604 1 C7H7N2+ 119.0604 0.46
  120.0444 1 C7H6NO+ 120.0444 0.5
  121.0281 1 C7H5O2+ 121.0284 -2.2
  122.0964 1 C8H12N+ 122.0964 -0.62
  126.0547 1 C6H8NO2+ 126.055 -1.78
  133.0763 1 C8H9N2+ 133.076 1.84
  134.0601 1 C8H8NO+ 134.06 0.52
  136.076 1 C8H10NO+ 136.0757 2.35
  137.0472 1 C7H7NO2+ 137.0471 0.51
  137.071 1 C7H9N2O+ 137.0709 0.08
  138.0549 1 C7H8NO2+ 138.055 -0.11
  138.0914 1 C8H12NO+ 138.0913 0.72
  161.0713 1 C9H9N2O+ 161.0709 2.55
  162.0549 1 C9H8NO2+ 162.055 -0.34
  166.0862 1 C9H12NO2+ 166.0863 -0.21
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  60.0444 12589.1 13
  65.0386 136381.2 150
  67.0542 89284.7 98
  68.0495 18055.9 19
  77.0386 31192.3 34
  80.0495 52182.9 57
  82.0652 36604.5 40
  83.0492 13637 15
  92.0495 261155.8 287
  93.0335 182201.1 200
  93.0573 130811.2 144
  94.0652 624791.7 687
  95.0491 23660.4 26
  95.0855 10101.8 11
  105.0448 7453.2 8
  106.0648 5862.6 6
  108.0445 13258.1 14
  108.0685 9636.6 10
  109.076 168402.5 185
  110.0601 104975.3 115
  111.0439 22669 24
  119.0604 42754.8 47
  120.0444 907318.5 999
  121.0281 8321.4 9
  122.0964 5869.2 6
  126.0547 5043.4 5
  133.0763 6727.5 7
  134.0601 15292.7 16
  136.076 5273.5 5
  137.0472 52243 57
  137.071 197329.6 217
  138.0549 256924.1 282
  138.0914 15648.7 17
  161.0713 8429.8 9
  162.0549 21351.1 23
  166.0862 215846.2 237
