ACCESSION: EA065904
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; 45%; 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 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 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$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)}
  60.0444 1 C2H6NO+ 60.0444 1
  65.0385 1 C5H5+ 65.0386 -0.56
  67.0542 1 C5H7+ 67.0542 0.35
  68.0495 1 C4H6N+ 68.0495 0.8
  83.0493 1 C5H7O+ 83.0491 2.15
  92.0493 1 C6H6N+ 92.0495 -1.91
  93.0335 1 C6H5O+ 93.0335 0.42
  94.0652 1 C6H8N+ 94.0651 0.47
  95.049 1 C6H7O+ 95.0491 -1.59
  109.0763 1 C6H9N2+ 109.076 2.16
  110.0602 1 C6H8NO+ 110.06 1.36
  111.044 1 C6H7O2+ 111.0441 -0.41
  111.0922 1 C6H11N2+ 111.0917 4.28
  119.0605 1 C7H7N2+ 119.0604 0.97
  120.0444 1 C7H6NO+ 120.0444 0.41
  121.0284 1 C7H5O2+ 121.0284 -0.13
  136.0757 1 C8H10NO+ 136.0757 -0.22
  137.071 1 C7H9N2O+ 137.0709 0.52
  138.0551 1 C7H8NO2+ 138.055 0.91
  139.0387 1 C7H7O3+ 139.039 -1.59
  155.0816 1 C7H11N2O2+ 155.0815 0.68
  156.0656 1 C7H10NO3+ 156.0655 0.58
  161.0713 1 C9H9N2O+ 161.0709 2.43
  162.055 1 C9H8NO2+ 162.055 0.22
  179.0815 1 C9H11N2O2+ 179.0815 0.03
  180.0656 1 C9H10NO3+ 180.0655 0.39
  197.0925 1 C9H13N2O3+ 197.0921 2.04
  198.0761 1 C9H12NO4+ 198.0761 0.08
  215.103 1 C9H15N2O4+ 215.1026 1.8
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  60.0444 85888.9 25
  65.0385 39459.7 11
  67.0542 84888.9 24
  68.0495 38444.1 11
  83.0493 22569.1 6
  92.0493 46021.6 13
  93.0335 106892.8 31
  94.0652 1228760.6 359
  95.049 50345.1 14
  109.0763 77208.4 22
  110.0602 53522.5 15
  111.044 125063.3 36
  111.0922 13285.2 3
  119.0605 43543.8 12
  120.0444 1012597.8 296
  121.0284 28654 8
  136.0757 107838.6 31
  137.071 759545.5 222
  138.0551 3413622.8 999
  139.0387 58305.9 17
  155.0816 67122.2 19
  156.0656 118143.1 34
  161.0713 47302.9 13
  162.055 275632 80
  179.0815 62709.5 18
  180.0656 508768.4 148
  197.0925 135823.3 39
  198.0761 622042.4 182
  215.103 23143.6 6
