ACCESSION: MSBNK-UFZ-UF412952
RECORD_TITLE: Capecitabine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4129

CH$NAME: Capecitabine
CH$NAME: N-[1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate-pentyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂FN₃O₆
CH$EXACT_MASS: 359.1493
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.243 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 212.9995
MS$FOCUSED_ION: PRECURSOR_M/Z 358.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0udj-0912000000-258b837e7c98d16aafbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  154.006 C10H2O2- 2 154.006 -0.49
  199.1442 C10H19N2O2- 1 199.1452 -4.83
  284.105 C12H15FN3O4- 2 284.1052 -0.81
  358.1423 C15H21FN3O6- 1 358.142 0.79
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  154.006 15664.3 999
  199.1442 9818.7 626
  284.105 3148 200
  358.1423 7773 495
//