ACCESSION: EA065905
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  60.0445 1 C2H6NO+ 60.0444 1.66
  65.0386 1 C5H5+ 65.0386 0.36
  67.0543 1 C5H7+ 67.0542 1.39
  68.0495 1 C4H6N+ 68.0495 1.09
  77.0387 1 C6H5+ 77.0386 1.21
  80.0496 1 C5H6N+ 80.0495 1.93
  82.0651 1 C5H8N+ 82.0651 -0.43
  83.0492 1 C5H7O+ 83.0491 0.47
  92.0495 1 C6H6N+ 92.0495 0.59
  93.0336 1 C6H5O+ 93.0335 1.6
  93.057 1 C6H7N+ 93.0573 -3.34
  94.0653 1 C6H8N+ 94.0651 1.43
  95.0491 1 C6H7O+ 95.0491 -0.12
  109.0522 1 C6H7NO+ 109.0522 -0.32
  109.076 1 C6H9N2+ 109.076 0.14
  110.0601 1 C6H8NO+ 110.06 0.45
  111.0441 1 C6H7O2+ 111.0441 0.22
  119.0608 1 C7H7N2+ 119.0604 3.57
  120.0446 1 C7H6NO+ 120.0444 1.33
  121.0284 1 C7H5O2+ 121.0284 0.03
  133.076 1 C8H9N2+ 133.076 -0.26
  134.0606 1 C8H8NO+ 134.06 4.1
  136.0756 1 C8H10NO+ 136.0757 -0.88
  137.0711 1 C7H9N2O+ 137.0709 1.17
  138.0551 1 C7H8NO2+ 138.055 1.34
  139.0391 1 C7H7O3+ 139.039 1.08
  155.0813 1 C7H11N2O2+ 155.0815 -1.57
  156.0656 1 C7H10NO3+ 156.0655 0.45
  161.0711 1 C9H9N2O+ 161.0709 1.31
  162.0551 1 C9H8NO2+ 162.055 1.14
  179.0812 1 C9H11N2O2+ 179.0815 -1.92
  180.0658 1 C9H10NO3+ 180.0655 1.56
  198.0759 1 C9H12NO4+ 198.0761 -1.18
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  60.0445 59392 28
  65.0386 124986.8 59
  67.0543 174639.5 83
  68.0495 41238.2 19
  77.0387 40096.5 19
  80.0496 19312.3 9
  82.0651 21911.3 10
  83.0492 47263.4 22
  92.0495 115973.8 55
  93.0336 181962.4 87
  93.057 19499.1 9
  94.0653 1823544.9 873
  95.0491 62167.7 29
  109.0522 15008.6 7
  109.076 173006.8 82
  110.0601 113620.8 54
  111.0441 63780.8 30
  119.0608 38841.7 18
  120.0446 1376354.9 659
  121.0284 24512.2 11
  133.076 24000.2 11
  134.0606 31517.8 15
  136.0756 38916.9 18
  137.0711 743547.5 356
  138.0551 2084868.2 999
  139.0391 26084.9 12
  155.0813 22091.8 10
  156.0656 83478 39
  161.0711 36566.5 17
  162.0551 124779.9 59
  179.0812 14942.6 7
  180.0658 82233.5 39
  198.0759 95169.7 45
