ACCESSION: EA065806
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; 75%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  60.0444 1 C2H6NO+ 60.0444 0.16
  65.0386 1 C5H5+ 65.0386 0.05
  67.0542 1 C5H7+ 67.0542 0.05
  68.0495 1 C4H6N+ 68.0495 1.09
  77.0386 1 C6H5+ 77.0386 0.3
  80.0495 1 C5H6N+ 80.0495 0.18
  82.0652 1 C5H8N+ 82.0651 0.54
  83.0492 1 C5H7O+ 83.0491 0.83
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0335 1 C6H5O+ 93.0335 0.31
  93.0573 1 C6H7N+ 93.0573 -0.33
  94.0651 1 C6H8N+ 94.0651 0.05
  95.0492 1 C6H7O+ 95.0491 0.62
  108.0446 1 C6H6NO+ 108.0444 1.94
  109.076 1 C6H9N2+ 109.076 -0.04
  110.0601 1 C6H8NO+ 110.06 0.45
  111.0441 1 C6H7O2+ 111.0441 0.31
  119.0602 1 C7H7N2+ 119.0604 -1.21
  120.0444 1 C7H6NO+ 120.0444 0
  122.0966 1 C8H12N+ 122.0964 1.59
  133.0759 1 C8H9N2+ 133.076 -1.01
  134.0602 1 C8H8NO+ 134.06 0.89
  137.0472 1 C7H7NO2+ 137.0471 0.22
  137.0709 1 C7H9N2O+ 137.0709 -0.43
  138.055 1 C7H8NO2+ 138.055 0.18
  138.0912 1 C8H12NO+ 138.0913 -1.31
  162.0548 1 C9H8NO2+ 162.055 -0.89
  166.0862 1 C9H12NO2+ 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
