ACCESSION: MSBNK-Athens_Univ-AU214004
RECORD_TITLE: Capecitabine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2140

CH$NAME: Capecitabine
CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂FN₃O₆
CH$EXACT_MASS: 359.1492636
CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
CH$LINK: CAS 154361-50-9
CH$LINK: CHEBI 31348
CH$LINK: KEGG D01223
CH$LINK: PUBCHEM CID:60953
CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N
CH$LINK: CHEMSPIDER 54916
CH$LINK: COMPTOX DTXSID3046451

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.3 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$FOCUSED_ION: BASE_PEAK 251.154
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1565
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$SPLASH: splash10-0089-0900000000-2a5dcf8bb6ff7ae6d72f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0138 C7HN2+ 3 113.0134 3.56
  130.0402 C7H4N3+ 5 130.04 1.77
  131.043 C6[13]CH4N3+ 1 131.0439 -6.65
  132.0449 C8H6NO+ 3 132.0444 3.65
  156.0188 C8H2N3O+ 6 156.0192 -2.77
  174.0296 C8H4N3O2+ 6 174.0298 -0.95
  175.0325 C7[13]CH4N3O2+ 1 175.0337 -7.17
  176.0333 C6[13]C2H4N3O2+ 1 176.0346 -7.38
  244.1092 C10H15FN3O3+ 7 244.1092 0.05
  245.1115 C9[13]CH15FN3O3+ 1 245.1131 -6.37
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  113.0138 876 13
  130.0402 63460 999
  131.043 3508 55
  132.0449 328 5
  156.0188 2872 45
  174.0296 35824 563
  175.0325 3048 47
  176.0333 384 6
  244.1092 2092 32
  245.1115 352 5
//