MassBank Record: SM834351



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


ACCESSION: SM834351
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 9.634 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 358.1418 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0pb9-0609000000-cd05885e7f4f8d1853ec PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 85.0643 C3H7N3- 1 85.0645 -2.55 106.0161 C3N5- 1 106.0159 1.84 107.024 C3HN5- 1 107.0237 2.15 113.0146 C7HN2- 1 113.0145 0.81 125.0152 C5H2FN2O- 1 125.0157 -3.36 127.0308 C5H4FN2O- 2 127.0313 -4.37 129.0103 C4H2FN2O2- 1 129.0106 -2.46 133.0044 C6HN2O2- 1 133.0044 0.33 135.02 C6H3N2O2- 1 135.02 0.12 136.0151 C5H2N3O2- 1 136.0152 -0.78 148.0151 C6H2N3O2- 1 148.0152 -0.91 150.0069 C6H2N2O3- 1 150.0071 -1.11 153.0105 C6H2FN2O2- 1 153.0106 -0.39 154.0058 C5HFN3O2- 2 154.0058 -0.3 155.0826 C7H11N2O2- 1 155.0826 -0.29 164.0095 C6H2N3O3- 1 164.0102 -3.85 168.0216 C11H4O2- 2 168.0217 -0.55 176.0101 C7H2N3O3- 1 176.0102 -0.41 196.0163 C7H3FN3O3- 2 196.0164 -0.43 199.0887 C9H12FN2O2- 1 199.0888 -0.44 221.0932 C11H13N2O3- 2 221.0932 0.28 242.0946 C10H13FN3O3- 3 242.0946 -0.27 284.105 C12H15FN3O4- 2 284.1052 -0.73 358.142 C15H21FN3O6- 1 358.142 -0.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 85.0643 12492.2 2 106.0161 25207.7 4 107.024 57717.9 10 113.0146 11110.1 2 125.0152 131961.9 24 127.0308 5908 1 129.0103 48314.7 9 133.0044 6316.5 1 135.02 7288.5 1 136.0151 10565.9 1 148.0151 9093.3 1 150.0069 20674.2 3 153.0105 394639.3 74 154.0058 2796591.2 525 155.0826 81696.4 15 164.0095 5394.2 1 168.0216 5876.9 1 176.0101 19189.4 3 196.0163 30116.3 5 199.0887 102723.5 19 221.0932 58297.8 10 242.0946 105555.2 19 284.105 76571.6 14 358.142 5317065 999 //