ACCESSION: EA065913
RECORD_TITLE: Oseltamivir carboxylate; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$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)}
  53.0385 1 C4H5+ 53.0386 -0.69
  60.0444 1 C2H6NO+ 60.0444 0.5
  65.0386 1 C5H5+ 65.0386 0.82
  67.0543 1 C5H7+ 67.0542 0.65
  68.0495 1 C4H6N+ 68.0495 0.8
  77.0386 1 C6H5+ 77.0386 0.69
  80.0495 1 C5H6N+ 80.0495 0.55
  81.0574 1 C5H7N+ 81.0573 0.73
  82.0652 1 C5H8N+ 82.0651 0.78
  83.0492 1 C5H7O+ 83.0491 0.71
  92.0495 1 C6H6N+ 92.0495 0.7
  93.0336 1 C6H5O+ 93.0335 0.63
  93.0573 1 C6H7N+ 93.0573 0.53
  94.0652 1 C6H8N+ 94.0651 1
  95.0492 1 C6H7O+ 95.0491 0.51
  105.0448 1 C6H5N2+ 105.0447 0.34
  108.0444 1 C6H6NO+ 108.0444 0.37
  108.0682 1 C6H8N2+ 108.0682 0.19
  109.0522 1 C6H7NO+ 109.0522 0.14
  109.0761 1 C6H9N2+ 109.076 0.51
  110.0601 1 C6H8NO+ 110.06 0.45
  119.0604 1 C7H7N2+ 119.0604 0.55
  120.0445 1 C7H6NO+ 120.0444 0.75
  121.0283 1 C7H5O2+ 121.0284 -0.54
  133.0763 1 C8H9N2+ 133.076 1.84
  134.0602 1 C8H8NO+ 134.06 1.42
  137.071 1 C7H9N2O+ 137.0709 0.59
  138.055 1 C7H8NO2+ 138.055 0.18
  162.0556 1 C9H8NO2+ 162.055 3.67
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.0385 13123.2 16
  60.0444 21418.5 26
  65.0386 204318.5 250
  67.0543 179322.5 220
  68.0495 21643.9 26
  77.0386 140061.4 172
  80.0495 55169.1 67
  81.0574 3455.5 4
  82.0652 61740.2 75
  83.0492 13882.7 17
  92.0495 261955.8 321
  93.0336 206630.4 253
  93.0573 97359.9 119
  94.0652 813475.6 999
  95.0492 39170.1 48
  105.0448 44903.6 55
  108.0444 12906.6 15
  108.0682 10265.7 12
  109.0522 12521.9 15
  109.0761 67730.4 83
  110.0601 144427 177
  119.0604 47389.9 58
  120.0445 549860.2 675
  121.0283 5535.5 6
  133.0763 4890.3 6
  134.0602 9260.4 11
  137.071 58666.8 72
  138.055 175311.7 215
  162.0556 3612.8 4
