MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag-EA065904

Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA065904
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-2900000000-99215d0b1040baabcdb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 1
  65.0385 C5H5+ 1 65.0386 -0.56
  67.0542 C5H7+ 1 67.0542 0.35
  68.0495 C4H6N+ 1 68.0495 0.8
  83.0493 C5H7O+ 1 83.0491 2.15
  92.0493 C6H6N+ 1 92.0495 -1.91
  93.0335 C6H5O+ 1 93.0335 0.42
  94.0652 C6H8N+ 1 94.0651 0.47
  95.049 C6H7O+ 1 95.0491 -1.59
  109.0763 C6H9N2+ 1 109.076 2.16
  110.0602 C6H8NO+ 1 110.06 1.36
  111.044 C6H7O2+ 1 111.0441 -0.41
  111.0922 C6H11N2+ 1 111.0917 4.28
  119.0605 C7H7N2+ 1 119.0604 0.97
  120.0444 C7H6NO+ 1 120.0444 0.41
  121.0284 C7H5O2+ 1 121.0284 -0.13
  136.0757 C8H10NO+ 1 136.0757 -0.22
  137.071 C7H9N2O+ 1 137.0709 0.52
  138.0551 C7H8NO2+ 1 138.055 0.91
  139.0387 C7H7O3+ 1 139.039 -1.59
  155.0816 C7H11N2O2+ 1 155.0815 0.68
  156.0656 C7H10NO3+ 1 156.0655 0.58
  161.0713 C9H9N2O+ 1 161.0709 2.43
  162.055 C9H8NO2+ 1 162.055 0.22
  179.0815 C9H11N2O2+ 1 179.0815 0.03
  180.0656 C9H10NO3+ 1 180.0655 0.39
  197.0925 C9H13N2O3+ 1 197.0921 2.04
  198.0761 C9H12NO4+ 1 198.0761 0.08
  215.103 C9H15N2O4+ 1 215.1026 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
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo