MassBank Record: EQ328703



 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) \n

ACCESSION: EQ328703
RECORD_TITLE: Zidovudine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto JDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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 //

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