ACCESSION: MSBNK-Eawag-EA065903
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000j-0900000000-d46ab3fb2c26e3fb33b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0443 C2H6NO+ 1 60.0444 -1
  67.054 C5H7+ 1 67.0542 -4.13
  92.0498 C6H6N+ 1 92.0495 3.96
  93.0335 C6H5O+ 1 93.0335 -0.12
  94.0652 C6H8N+ 1 94.0651 0.36
  109.0755 C6H9N2+ 1 109.076 -4.99
  111.0443 C6H7O2+ 1 111.0441 1.75
  119.0603 C7H7N2+ 1 119.0604 -0.96
  120.0444 C7H6NO+ 1 120.0444 0.33
  121.0282 C7H5O2+ 1 121.0284 -1.87
  136.0759 C8H10NO+ 1 136.0757 1.83
  137.071 C7H9N2O+ 1 137.0709 0.52
  138.0551 C7H8NO2+ 1 138.055 1.12
  139.0394 C7H7O3+ 1 139.039 3.09
  151.0864 C8H11N2O+ 1 151.0866 -1.32
  153.1023 C8H13N2O+ 1 153.1022 0.26
  155.0816 C7H11N2O2+ 1 155.0815 0.94
  156.0656 C7H10NO3+ 1 156.0655 0.32
  161.0713 C9H9N2O+ 1 161.0709 2.18
  162.0549 C9H8NO2+ 1 162.055 -0.03
  179.0814 C9H11N2O2+ 1 179.0815 -0.69
  180.0656 C9H10NO3+ 1 180.0655 0.34
  197.0921 C9H13N2O3+ 1 197.0921 0.31
  198.0761 C9H12NO4+ 1 198.0761 0.18
  215.1027 C9H15N2O4+ 1 215.1026 0.31
  268.1542 C14H22NO4+ 1 268.1543 -0.39
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  60.0443 51721.6 15
  67.054 18729.2 5
  92.0498 17092.9 4
  93.0335 27829.8 8
  94.0652 468604.5 135
  109.0755 15403.4 4
  111.0443 58719.8 17
  119.0603 30367.3 8
  120.0444 455658 132
  121.0282 28585.4 8
  136.0759 54925.9 15
  137.071 302569.2 87
  138.0551 3444110.5 999
  139.0394 60748.1 17
  151.0864 12709.5 3
  153.1023 13408.8 3
  155.0816 25241.4 7
  156.0656 28278.4 8
  161.0713 20999.3 6
  162.0549 154935.3 44
  179.0814 136025.5 39
  180.0656 1281255 371
  197.0921 1444957.8 419
  198.0761 1153208.4 334
  215.1027 543944.3 157
  268.1542 172650.2 50
//