MassBank Record: EQ328705



 Zidovudine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ328705
RECORD_TITLE: Zidovudine; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-01t9-2900000000-d794028d708aa5c5d04f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 2.62 54.0339 C3H4N+ 1 54.0338 1.19 56.0495 C3H6N+ 1 56.0495 1.15 57.0574 C3H7N+ 1 57.0573 1.04 58.0652 C3H8N+ 1 58.0651 1.28 68.0494 C4H6N+ 1 68.0495 -0.38 69.0335 C4H5O+ 1 69.0335 -0.31 70.0287 C3H4NO+ 1 70.0287 -0.43 71.0491 C4H7O+ 1 71.0491 -1.14 81.0335 C5H5O+ 1 81.0335 0.23 81.0447 C4H5N2+ 1 81.0447 -0.06 82.0287 C4H4NO+ 1 82.0287 -0.12 83.0605 C4H7N2+ 1 83.0604 1.87 84.0444 C4H6NO+ 1 84.0444 -0.12 109.0397 C5H5N2O+ 1 109.0396 0.28 110.0236 C5H4NO2+ 1 110.0237 -0.13 127.0502 C5H7N2O2+ 1 127.0502 -0.11 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 53.0023 15694.4 2 54.0339 188498.6 25 56.0495 284668.5 37 57.0574 14921.4 1 58.0652 77993.6 10 68.0494 266714.2 35 69.0335 218034.8 29 70.0287 108002.7 14 71.0491 9284.1 1 81.0335 70758.3 9 81.0447 218226.5 29 82.0287 856970.5 114 83.0605 9305.5 1 84.0444 1904840 253 109.0397 1725099 229 110.0236 5785126.5 769 127.0502 7506231 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)