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MassBank Record: EQ328753

Zidovudine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-

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

ACCESSION: EQ328753
RECORD_TITLE: Zidovudine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0fk9-0900000000-836aff54cb90ce573db4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0296 C5H5O2- 1 97.0295 1.31
  107.0377 C6H5NO- 1 107.0377 0.63
  122.0611 C7H8NO- 1 122.0611 -0.06
  124.041 C6H6NO2- 1 124.0404 4.5
  125.0356 C5H5N2O2- 1 125.0357 -0.49
  134.0611 C8H8NO- 1 134.0611 0.02
  147.0325 C8H5NO2- 1 147.0326 -0.8
  150.056 C8H8NO2- 1 150.0561 -0.61
  162.0561 C9H8NO2- 1 162.0561 0.05
  180.0665 C9H10NO3- 1 180.0666 -0.54
  193.0616 C9H9N2O3- 1 193.0619 -1.17
  223.0724 C10H11N2O4- 1 223.0724 -0.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  97.0296 20129.5 31
  107.0377 14401.9 22
  122.0611 632753.2 999
  124.041 17667.1 27
  125.0356 239032 377
  134.0611 62243.2 98
  147.0325 59169.7 93
  150.056 370344.5 584
  162.0561 171141.9 270
  180.0665 25826.8 40
  193.0616 93274.5 147
  223.0724 98830.4 156
//

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