ACCESSION: MSBNK-Eawag-EQ284506
RECORD_TITLE: Capecitabine; LC-ESI-QFT; MS2; CE: 90; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 360.1562
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1565
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: splash10-001i-1900000000-61c84595e7254f9493c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.68
58.0087 C2HFN+ 1 58.0088 -0.93
59.0492 C3H7O+ 1 59.0491 1.33
60.0244 C2H3FN+ 1 60.0244 0.1
67.029 C3H3N2+ 1 67.0291 -0.66
69.0083 C2HN2O+ 1 69.0083 -0.13
71.0855 C5H11+ 2 71.0855 0.05
73.0283 C3H5O2+ 1 73.0284 -0.9
85.0196 C3H2FN2+ 1 85.0197 -0.62
87.0352 C3H4FN2+ 1 87.0353 -0.84
103.0301 C3H4FN2O+ 1 103.0302 -0.95
112.0305 C4H3FN3+ 2 112.0306 -0.73
113.0145 C4H2FN2O+ 1 113.0146 -0.95
130.0411 C4H5FN3O+ 2 130.0411 -0.36
131.025 C4H4FN2O2+ 1 131.0251 -1.08
156.0202 C5H3FN3O2+ 2 156.0204 -1.42
174.0307 C5H5FN3O3+ 3 174.0309 -1.64
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
53.0023 592800 8
58.0087 602021.9 8
59.0492 87326.2 1
60.0244 738211.3 10
67.029 466612.5 6
69.0083 110215.7 1
71.0855 448131.9 6
73.0283 1145959.7 16
85.0196 2484787.2 36
87.0352 10037588.3 145
103.0301 126148.3 1
112.0305 5980668.2 86
113.0145 22429048.3 325
130.0411 68852953.3 999
131.025 1086359.1 15
156.0202 1797470 26
174.0307 601280.3 8
//
