ACCESSION: EA065813
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; 90%; R=30000; [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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0386 1 C4H5+ 53.0386 -0.5
  60.0444 1 C2H6NO+ 60.0444 -0.5
  65.0386 1 C5H5+ 65.0386 0.67
  66.0465 1 C5H6+ 66.0464 1.04
  67.0417 1 C4H5N+ 67.0417 -0.01
  67.0543 1 C5H7+ 67.0542 0.5
  68.0495 1 C4H6N+ 68.0495 -0.08
  77.0386 1 C6H5+ 77.0386 0.17
  80.0495 1 C5H6N+ 80.0495 0.3
  82.0652 1 C5H8N+ 82.0651 0.3
  83.0491 1 C5H7O+ 83.0491 -0.38
  92.0495 1 C6H6N+ 92.0495 0.7
  93.0335 1 C6H5O+ 93.0335 0.42
  93.0573 1 C6H7N+ 93.0573 0.53
  94.0652 1 C6H8N+ 94.0651 0.68
  95.0491 1 C6H7O+ 95.0491 -0.33
  105.0447 1 C6H5N2+ 105.0447 0.15
  105.0699 1 C8H9+ 105.0699 -0.25
  106.0652 1 C7H8N+ 106.0651 0.7
  108.0444 1 C6H6NO+ 108.0444 0.09
  108.0682 1 C6H8N2+ 108.0682 0.28
  109.0761 1 C6H9N2+ 109.076 0.32
  110.0601 1 C6H8NO+ 110.06 0.18
  111.0441 1 C6H7O2+ 111.0441 0.67
  119.0604 1 C7H7N2+ 119.0604 0.13
  120.0444 1 C7H6NO+ 120.0444 0.41
  121.0283 1 C7H5O2+ 121.0284 -0.63
  126.0548 1 C6H8NO2+ 126.055 -0.99
  133.0761 1 C8H9N2+ 133.076 0.49
  134.0602 1 C8H8NO+ 134.06 1.12
  137.0472 1 C7H7NO2+ 137.0471 0.22
  137.071 1 C7H9N2O+ 137.0709 0.08
  138.055 1 C7H8NO2+ 138.055 0.18
  138.0911 1 C8H12NO+ 138.0913 -1.45
  166.0862 1 C9H12NO2+ 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
