ACCESSION: MSBNK-Eawag-EA065909
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 395929
CH$LINK: COMPTOX DTXSID50171996

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000j-0900000000-aac2bcfc75c752f889a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0.33
  67.0542 C5H7+ 1 67.0542 0.2
  68.0496 C4H6N+ 1 68.0495 1.97
  77.0384 C6H5+ 1 77.0386 -2.68
  93.0336 C6H5O+ 1 93.0335 1.71
  94.0652 C6H8N+ 1 94.0651 0.47
  95.0488 C6H7O+ 1 95.0491 -3.91
  109.076 C6H9N2+ 1 109.076 -0.13
  110.0602 C6H8NO+ 1 110.06 1.36
  111.044 C6H7O2+ 1 111.0441 -0.14
  112.0394 C5H6NO2+ 1 112.0393 0.49
  119.0604 C7H7N2+ 1 119.0604 0.55
  120.0445 C7H6NO+ 1 120.0444 0.58
  121.0285 C7H5O2+ 1 121.0284 0.86
  136.0759 C8H10NO+ 1 136.0757 1.17
  137.071 C7H9N2O+ 1 137.0709 0.59
  138.0551 C7H8NO2+ 1 138.055 0.91
  139.039 C7H7O3+ 1 139.039 0.07
  151.0867 C8H11N2O+ 1 151.0866 0.93
  153.1021 C8H13N2O+ 1 153.1022 -1.04
  155.0818 C7H11N2O2+ 1 155.0815 1.91
  156.0655 C7H10NO3+ 1 156.0655 -0.38
  161.0707 C9H9N2O+ 1 161.0709 -1.49
  162.0551 C9H8NO2+ 1 162.055 0.71
  179.0815 C9H11N2O2+ 1 179.0815 0.26
  180.0656 C9H10NO3+ 1 180.0655 0.67
  197.0922 C9H13N2O3+ 1 197.0921 0.62
  198.0762 C9H12NO4+ 1 198.0761 0.43
  215.1027 C9H15N2O4+ 1 215.1026 0.45
  268.1544 C14H22NO4+ 1 268.1543 0.32
  285.1818 C14H25N2O4+ 1 285.1809 3.04
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  60.0444 47361 17
  67.0542 21920.9 8
  68.0496 12224.1 4
  77.0384 8194.6 3
  93.0336 20427.1 7
  94.0652 359728.4 132
  95.0488 7467.9 2
  109.076 18682.7 6
  110.0602 12484.7 4
  111.044 49435.5 18
  112.0394 7624.6 2
  119.0604 32679.1 12
  120.0445 334384.1 122
  121.0285 27837.9 10
  136.0759 51833.1 19
  137.071 261329.4 96
  138.0551 2718773.8 999
  139.039 41051.9 15
  151.0867 11930.9 4
  153.1021 12446.2 4
  155.0818 16390.1 6
  156.0655 26489.5 9
  161.0707 13111.5 4
  162.0551 141641.3 52
  179.0815 125621.9 46
  180.0656 1005405.5 369
  197.0922 1190044.2 437
  198.0762 913784 335
  215.1027 405774.9 149
  268.1544 134978.2 49
  285.1818 30994.7 11
//