ACCESSION: MSBNK-Eawag-EQ328703
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 127.0502
MS$FOCUSED_ION: PRECURSOR_M/Z 268.104
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$SPLASH: splash10-004i-0900000000-c6bf89700e58ad9aff83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.76
  68.0495 C4H6N+ 1 68.0495 -0.23
  69.0335 C4H5O+ 1 69.0335 -0.31
  70.0287 C3H4NO+ 1 70.0287 -0.15
  81.0335 C5H5O+ 1 81.0335 -0.14
  82.0288 C4H4NO+ 1 82.0287 0.12
  84.0444 C4H6NO+ 1 84.0444 -0.24
  96.0443 C5H6NO+ 1 96.0444 -0.42
  99.044 C5H7O2+ 1 99.0441 -0.16
  109.0396 C5H5N2O+ 1 109.0396 0.01
  110.0237 C5H4NO2+ 1 110.0237 0.05
  127.0502 C5H7N2O2+ 1 127.0502 0.13
  142.0611 C5H8N3O2+ 1 142.0611 -0.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.0652 318185.8 8
  68.0495 450195.5 11
  69.0335 293819.9 7
  70.0287 250627.4 6
  81.0335 195427.8 4
  82.0288 134237.4 3
  84.0444 744730.7 18
  96.0443 82415.1 2
  99.044 74262.9 1
  109.0396 712752.9 18
  110.0237 2634460.8 66
  127.0502 39355160 999
  142.0611 198519.7 5
//