MassBank Record: EQ328751



 Zidovudine; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ328751
RECORD_TITLE: Zidovudine; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (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$SPLASH: splash10-00di-0190000000-46ee7eb3034a9b20706d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.0612 C7H8NO- 1 122.0611 0.51 125.0356 C5H5N2O2- 1 125.0357 -0.57 150.0559 C8H8NO2- 1 150.0561 -0.95 162.056 C9H8NO2- 1 162.0561 -0.57 180.0665 C9H10NO3- 1 180.0666 -0.43 193.0618 C9H9N2O3- 1 193.0619 -0.5 223.0723 C10H11N2O4- 1 223.0724 -0.58 266.0894 C10H12N5O4- 1 266.0895 -0.48 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 122.0612 223832.9 7 125.0356 1579731.8 50 150.0559 548119.6 17 162.056 257891.6 8 180.0665 643790.1 20 193.0618 2773095 88 223.0723 31425932 999 266.0894 7088305.5 225 //

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