ACCESSION: EA065907
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; 90%; 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 90 % (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)}
  53.0385 1 C4H5+ 53.0386 -1.26
  60.0445 1 C2H6NO+ 60.0444 1.5
  65.0386 1 C5H5+ 65.0386 0.67
  67.0543 1 C5H7+ 67.0542 0.94
  68.0495 1 C4H6N+ 68.0495 -0.08
  77.0386 1 C6H5+ 77.0386 0.43
  80.0495 1 C5H6N+ 80.0495 0.43
  81.0576 1 C5H7N+ 81.0573 3.08
  82.0652 1 C5H8N+ 82.0651 0.42
  83.0492 1 C5H7O+ 83.0491 0.23
  92.0495 1 C6H6N+ 92.0495 0.48
  93.0336 1 C6H5O+ 93.0335 0.63
  93.0573 1 C6H7N+ 93.0573 0.42
  94.0652 1 C6H8N+ 94.0651 0.79
  95.0491 1 C6H7O+ 95.0491 -0.43
  105.0448 1 C6H5N2+ 105.0447 0.43
  108.0444 1 C6H6NO+ 108.0444 0.55
  109.0523 1 C6H7NO+ 109.0522 0.69
  109.076 1 C6H9N2+ 109.076 -0.13
  110.0601 1 C6H8NO+ 110.06 0.82
  111.0436 1 C6H7O2+ 111.0441 -3.75
  119.0605 1 C7H7N2+ 119.0604 0.97
  120.0445 1 C7H6NO+ 120.0444 0.58
  137.071 1 C7H9N2O+ 137.0709 0.3
  138.055 1 C7H8NO2+ 138.055 0.25
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0385 21086.4 16
  60.0445 31585.9 24
  65.0386 364853.9 277
  67.0543 316357.3 241
  68.0495 37196 28
  77.0386 261004.6 198
  80.0495 112246.6 85
  81.0576 10309 7
  82.0652 116619.3 88
  83.0492 29768.9 22
  92.0495 468796.6 357
  93.0336 329575.3 251
  93.0573 155042.5 118
  94.0652 1311275 999
  95.0491 65150.5 49
  105.0448 94545.6 72
  108.0444 21173.6 16
  109.0523 28002.1 21
  109.076 117872.4 89
  110.0601 246883.4 188
  111.0436 9250.2 7
  119.0605 83915.4 63
  120.0445 827465.1 630
  137.071 111108.5 84
  138.055 279059.9 212
