ACCESSION: MSBNK-Athens_Univ-AU214006
RECORD_TITLE: Capecitabine; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.2 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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 958887-39-3
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.2 eV
AC$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 7.519 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$FOCUSED_ION: BASE_PEAK 382.1686
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00dl-0930000000-9f81e89fbba7305a2aca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0853 FH10N3+ 3 71.0853 -1.08
  130.0405 C7H4N3+ 6 130.04 4.06
  131.0433 C6[13]CH4N3+ 1 131.0439 -4.66
  156.0196 C8H2N3O+ 6 156.0192 2.15
  174.0304 C10H6O3+ 7 174.0311 -4.51
  175.0328 C9[13]CH6O3+ 1 175.035 -12.62
  176.0351 C8[13]C2H6O3+ 1 176.0384 -18.84
  200.1193 C9H15FN3O+ 7 200.1194 -0.16
  244.1094 C13H14N3O2+ 7 244.1081 5.33
  245.1117 C12[13]CH14N3O2+ 1 245.112 -1.1
  246.1135 C11[13]C2H14N3O2+ 1 246.1153 -7.32
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.0853 4280 23
  130.0405 75712 411
  131.0433 3564 19
  156.0196 2356 12
  174.0304 183680 999
  175.0328 13600 73
  176.0351 1348 7
  200.1193 1192 6
  244.1094 98960 538
  245.1117 11916 64
  246.1135 1416 7
//