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MassBank Record: MSBNK-Eawag-EA065907

Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA065907
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0006-9400000000-1f8e4c5b7d8072606cc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.26
  60.0445 C2H6NO+ 1 60.0444 1.5
  65.0386 C5H5+ 1 65.0386 0.67
  67.0543 C5H7+ 1 67.0542 0.94
  68.0495 C4H6N+ 1 68.0495 -0.08
  77.0386 C6H5+ 1 77.0386 0.43
  80.0495 C5H6N+ 1 80.0495 0.43
  81.0576 C5H7N+ 1 81.0573 3.08
  82.0652 C5H8N+ 1 82.0651 0.42
  83.0492 C5H7O+ 1 83.0491 0.23
  92.0495 C6H6N+ 1 92.0495 0.48
  93.0336 C6H5O+ 1 93.0335 0.63
  93.0573 C6H7N+ 1 93.0573 0.42
  94.0652 C6H8N+ 1 94.0651 0.79
  95.0491 C6H7O+ 1 95.0491 -0.43
  105.0448 C6H5N2+ 1 105.0447 0.43
  108.0444 C6H6NO+ 1 108.0444 0.55
  109.0523 C6H7NO+ 1 109.0522 0.69
  109.076 C6H9N2+ 1 109.076 -0.13
  110.0601 C6H8NO+ 1 110.06 0.82
  111.0436 C6H7O2+ 1 111.0441 -3.75
  119.0605 C7H7N2+ 1 119.0604 0.97
  120.0445 C7H6NO+ 1 120.0444 0.58
  137.071 C7H9N2O+ 1 137.0709 0.3
  138.055 C7H8NO2+ 1 138.055 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
//

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