ACCESSION: MSBNK-Eawag-EQ284551
RECORD_TITLE: Capecitabine; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, 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 2845

CH$NAME: Capecitabine
CH$NAME: (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester
CH$NAME: N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-2-oxolanyl]-5-fluoro-2-oxo-4-pyrimidinyl]carbamic acid pentyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂FN₃O₆
CH$EXACT_MASS: 359.14926
CH$SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)C)\NC(=O)OCCCCC
CH$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: KEGG C12650
CH$LINK: PUBCHEM CID:60953
CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N
CH$LINK: CHEMSPIDER 54916
CH$LINK: COMPTOX DTXSID3046451

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 358.1422
MS$FOCUSED_ION: PRECURSOR_M/Z 358.142
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 1.9.6

PK$SPLASH: splash10-0a4i-0109000000-c0c4de3c4233af3f34d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0104 C6H2FN2O2- 1 153.0106 -0.91
  154.0058 C5HFN3O2- 2 154.0058 -0.05
  155.0826 C7H11N2O2- 1 155.0826 0.12
  199.0889 C9H12FN2O2- 1 199.0888 0.15
  221.0932 C11H13N2O3- 2 221.0932 0.24
  242.0946 C10H13FN3O3- 3 242.0946 -0.3
  284.1054 C12H15FN3O4- 3 284.1052 0.71
  358.1419 C15H21FN3O6- 1 358.142 -0.22
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  153.0104 195995 2
  154.0058 13739911.2 195
  155.0826 88762 1
  199.0889 491961.5 6
  221.0932 99594.6 1
  242.0946 1495439.7 21
  284.1054 521936.2 7
  358.1419 70278178.2 999
//