ACCESSION: MSBNK-Eawag-EQ328701
RECORD_TITLE: Zidovudine; LC-ESI-QFT; MS2; CE: 15; 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 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 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$SPLASH: splash10-004i-0900000000-743290b40f399a527da5
PK$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 0.13
70.0288 C3H4NO+ 1 70.0287 0.14
81.0335 C5H5O+ 1 81.0335 -0.14
84.0443 C4H6NO+ 1 84.0444 -0.72
86.06 C4H8NO+ 1 86.06 -0.35
96.0444 C5H6NO+ 1 96.0444 0.21
99.044 C5H7O2+ 1 99.0441 -0.46
109.0396 C5H5N2O+ 1 109.0396 -0.63
110.0237 C5H4NO2+ 1 110.0237 0.05
110.0599 C6H8NO+ 1 110.06 -1
114.0548 C5H8NO2+ 1 114.055 -1.1
127.0502 C5H7N2O2+ 1 127.0502 0.05
142.0611 C5H8N3O2+ 1 142.0611 0.26
153.0659 C7H9N2O2+ 1 153.0659 0.43
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
58.0652 126180.9 2
68.0495 166063.8 3
69.0335 97177.8 1
70.0288 65349.2 1
81.0335 375397 7
84.0443 106546.1 2
86.06 160312.5 3
96.0444 224953 4
99.044 169829.9 3
109.0396 65858.7 1
110.0237 212886.5 4
110.0599 65419.2 1
114.0548 195027.2 3
127.0502 48813108 999
142.0611 1435780.2 29
153.0659 101332.7 2
//
