ACCESSION: MSBNK-Athens_Univ-AU200202
RECORD_TITLE: 2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2002

CH$NAME: 2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin
CH$NAME: 2`,3`-Di-O-acetyl-5`-deoxy-5-fluoro-D-cytidine
CH$NAME: [4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆FN₃O₆
CH$EXACT_MASS: 329.1023135
CH$SMILES: CC1OC(C(OC(C)=O)C1OC(C)=O)N1C=C(F)C(N)=NC1=O
CH$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)
CH$LINK: CAS 161599-46-8
CH$LINK: PUBCHEM CID:19002620
CH$LINK: INCHIKEY NWJBWNIUGNXJGO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14198632

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 264.1955
MS$FOCUSED_ION: PRECURSOR_M/Z 330.1096
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0udi-0190000000-a8a14fe6d1183021a0c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0399 C7H4N3+ 5 130.04 -0.3
  141.0537 C7H9O3+ 1 141.0546 -6.3
  142.0564 C6[13]CH9O3+ 1 142.058 -11.26
  201.0753 C9H13O5+ 7 201.0757 -2
  202.0781 C8[13]CH13O5+ 1 202.0792 -5.44
  203.0791 C7[13]C2H13O5+ 1 203.0808 -8.37
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  130.0399 1468 29
  141.0537 7580 151
  142.0564 980 19
  201.0753 49940 999
  202.0781 5320 106
  203.0791 644 12
//