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MassBank Record: MSBNK-Eawag-EA286206

2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA286206
RECORD_TITLE: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2862

CH$NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H16FN3O6
CH$EXACT_MASS: 329.1023
CH$SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N
CH$IUPAC: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
CH$LINK: CAS 161599-46-8
CH$LINK: PUBCHEM CID:11809635
CH$LINK: INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N
CH$LINK: CHEMSPIDER 9984300
CH$LINK: COMPTOX DTXSID40167207

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 201.0762
MS$FOCUSED_ION: PRECURSOR_M/Z 330.1096
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0002-9000000000-a85e6ac6c9f9abf46f3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0491 C4H7O+ 1 71.0491 -0.02
  99.044 C5H7O2+ 2 99.0441 -0.87
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  71.0491 5306.2 164
  99.044 32145.2 999
//

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