MassBank Record: SM834302



 Capecitabine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM834302
RECORD_TITLE: Capecitabine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8343

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$EXACT_MASS: 359.14926 CH$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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.588 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 360.1563 MS$FOCUSED_ION: PRECURSOR_M/Z 360.1565 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-007o-0960000000-eeaa7c678c405b7f7e1f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0856 C5H11+ 2 71.0855 1.19 113.0146 C4H2FN2O+ 1 113.0146 0.66 130.0412 C4H5FN3O+ 2 130.0411 0.57 156.0201 C5H3FN3O2+ 2 156.0204 -1.54 174.0311 C10H6O3+ 2 174.0311 -0.18 244.1094 C15H16O3+ 3 244.1094 0.13 360.157 C15H23FN3O6+ 1 360.1565 1.29 372.0136 C15H5FN4O7+ 1 372.0137 -0.08 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 71.0856 437865.9 55 113.0146 60903.6 7 130.0412 5200825 662 156.0201 46587.5 5 174.0311 5875939 748 244.1094 7844867 999 360.157 51556.8 6 372.0136 31230 3 //