ACCESSION: EA065912
RECORD_TITLE: Oseltamivir carboxylate; 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 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$LINK: CHEMSPIDER 395929
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0386 1 C4H5+ 53.0386 -0.12
  60.0444 1 C2H6NO+ 60.0444 1
  65.0386 1 C5H5+ 65.0386 0.67
  67.0543 1 C5H7+ 67.0542 0.8
  68.0496 1 C4H6N+ 68.0495 1.39
  77.0386 1 C6H5+ 77.0386 0.82
  80.0495 1 C5H6N+ 80.0495 0.55
  82.0651 1 C5H8N+ 82.0651 -0.07
  83.0492 1 C5H7O+ 83.0491 0.83
  92.0496 1 C6H6N+ 92.0495 0.92
  93.0336 1 C6H5O+ 93.0335 0.95
  93.0573 1 C6H7N+ 93.0573 0.42
  94.0652 1 C6H8N+ 94.0651 1
  95.0492 1 C6H7O+ 95.0491 1.04
  105.0448 1 C6H5N2+ 105.0447 0.34
  108.0446 1 C6H6NO+ 108.0444 1.57
  108.068 1 C6H8N2+ 108.0682 -1.57
  109.052 1 C6H7NO+ 109.0522 -1.79
  109.0761 1 C6H9N2+ 109.076 0.51
  110.0601 1 C6H8NO+ 110.06 0.82
  111.0441 1 C6H7O2+ 111.0441 0.49
  119.0604 1 C7H7N2+ 119.0604 0.55
  120.0445 1 C7H6NO+ 120.0444 1.08
  121.0284 1 C7H5O2+ 121.0284 0.28
  134.0602 1 C8H8NO+ 134.06 1.42
  137.071 1 C7H9N2O+ 137.0709 0.44
  138.055 1 C7H8NO2+ 138.055 0.62
  156.0652 1 C7H10NO3+ 156.0655 -2.3
  161.0713 1 C9H9N2O+ 161.0709 2.24
  162.0551 1 C9H8NO2+ 162.055 0.65
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0386 8847.8 7
  60.0444 30831.8 25
  65.0386 140604.5 118
  67.0543 192164.7 161
  68.0496 27827.7 23
  77.0386 83264.1 69
  80.0495 36959.2 31
  82.0651 39056 32
  83.0492 22007.1 18
  92.0496 173215.1 145
  93.0336 204131.1 171
  93.0573 50940 42
  94.0652 1190157 999
  95.0492 49891.8 41
  105.0448 29595.7 24
  108.0446 16774.7 14
  108.068 6957.3 5
  109.052 7183.1 6
  109.0761 107206.9 89
  110.0601 164018.3 137
  111.0441 27122.9 22
  119.0604 49290.5 41
  120.0445 878184.2 737
  121.0284 8704 7
  134.0602 22666.8 19
  137.071 220556.8 185
  138.055 661421.6 555
  156.0652 11169.5 9
  161.0713 10405.4 8
  162.0551 30429.9 25
