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MassBank Record: EQ328752

Zidovudine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-

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

ACCESSION: EQ328752
RECORD_TITLE: Zidovudine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3287

CH$NAME: Zidovudine
CH$NAME: 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H13N5O4
CH$EXACT_MASS: 267.09675
CH$SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
CH$LINK: CAS 30516-87-1
CH$LINK: KEGG D00413
CH$LINK: PUBCHEM CID:35370
CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N
CH$LINK: CHEMSPIDER 32555
CH$LINK: COMPTOX DTXSID8020127

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 266.0895
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-00di-0790000000-19916045eff2f2277d60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0612 C7H8NO- 1 122.0611 0.18
  124.0404 C6H6NO2- 1 124.0404 0.23
  125.0356 C5H5N2O2- 1 125.0357 -0.65
  134.061 C8H8NO- 1 134.0611 -0.88
  150.0559 C8H8NO2- 1 150.0561 -0.81
  162.056 C9H8NO2- 1 162.0561 -0.38
  180.0667 C9H10NO3- 1 180.0666 0.52
  193.0617 C9H9N2O3- 1 193.0619 -0.6
  223.0723 C10H11N2O4- 1 223.0724 -0.54
  266.0895 C10H12N5O4- 1 266.0895 -0.03
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  122.0612 567481.2 108
  124.0404 20807.7 3
  125.0356 967074.2 184
  134.061 18714.6 3
  150.0559 794157.4 151
  162.056 366892.7 69
  180.0667 362235.2 68
  193.0617 1392455.6 265
  223.0723 5249030.5 999
  266.0895 242693 46
//

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