ACCESSION: MSBNK-Eawag-EQ328706
RECORD_TITLE: Zidovudine; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-03gi-5900000000-b2b0a6ddec7e2e91e8c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.87
54.0339 C3H4N+ 1 54.0338 1.75
56.0496 C3H6N+ 1 56.0495 1.33
57.0574 C3H7N+ 1 57.0573 1.39
58.0652 C3H8N+ 1 58.0651 1.28
67.0417 C4H5N+ 1 67.0417 0.59
68.0495 C4H6N+ 1 68.0495 -0.08
69.0335 C4H5O+ 1 69.0335 -0.02
70.0287 C3H4NO+ 1 70.0287 0
71.0491 C4H7O+ 1 71.0491 -0.58
81.0335 C5H5O+ 1 81.0335 0.6
81.0447 C4H5N2+ 1 81.0447 -0.06
82.0288 C4H4NO+ 1 82.0287 0.12
83.0605 C4H7N2+ 1 83.0604 1.15
84.0444 C4H6NO+ 1 84.0444 0
96.0443 C5H6NO+ 1 96.0444 -0.42
109.0397 C5H5N2O+ 1 109.0396 0.37
110.0237 C5H4NO2+ 1 110.0237 0.05
127.0502 C5H7N2O2+ 1 127.0502 -0.03
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0023 17135.1 2
54.0339 549293.9 91
56.0496 623880.2 103
57.0574 14461.3 2
58.0652 87984.9 14
67.0417 8109.6 1
68.0495 329131.2 54
69.0335 283774.5 47
70.0287 149267.4 24
71.0491 12548.8 2
81.0335 64772.3 10
81.0447 469261.7 78
82.0288 1566748 260
83.0605 14951.5 2
84.0444 2408802.2 400
96.0443 8638.3 1
109.0397 1978547.4 329
110.0237 6006132.5 999
127.0502 3842545.5 639
//
