MassBank Record: UF412951



 Capecitabine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF412951
RECORD_TITLE: Capecitabine; LC-ESI-ITFT; MS2; CE: 55; 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
PUBLICATION: 
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$LINK: CHEMSPIDER 54916
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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: splash10-0c0z000000-feac9f5163221adf2a7d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0526 C2H8FN2O3- 1 127.0524 1.48 154.0058 C5HFN3O2- 2 154.0058 -0.48 188.0839 C7H11FN3O2- 2 188.0841 -1.06 199.1448 C10H19N2O2- 1 199.1452 -2.22 358.142 C15H21FN3O6- 1 358.142 0.11 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 127.0526 3008.9 44 154.0058 7342.9 107 188.0839 4968.6 72 199.1448 8767.8 128 358.142 68121 999 //