ACCESSION: MSBNK-Eawag-EQ284556
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 358.1422
MS$FOCUSED_ION: PRECURSOR_M/Z 358.142
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: splash10-0kdi-6900000000-ac9a56401938b72ae4f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0067 C3N2- 1 64.0067 0.83
65.0145 C3HN2- 1 65.0145 -0.33
65.9985 C3NO- 1 65.9985 -0.11
70.0099 C3HFN- 1 70.0099 0.85
77.0145 C4HN2- 1 77.0145 -0.02
80.0016 C3N2O- 1 80.0016 -0.39
80.0144 C4H2NO- 1 80.0142 2.53
83.0051 C3FN2- 1 83.0051 -0.12
84.0254 C4H3FN- 1 84.0255 -1.08
85.0208 C3H2FN2- 1 85.0207 0.82
85.0659 C5H9O- 2 85.0659 0.25
89.0145 C5HN2- 1 89.0145 -0.58
93.0095 C4HN2O- 1 93.0094 0.26
95.0248 C4H3N2O- 1 95.0251 -3.01
97.0208 C4H2FN2- 1 97.0207 0.21
99.0366 C4H4FN2- 1 99.0364 1.82
105.0095 C5HN2O- 1 105.0094 0.8
106.0173 C5H2N2O- 1 106.0173 0.55
107.025 C5H3N2O- 1 107.0251 -0.43
109.0206 C5H2FN2- 1 109.0207 -1.01
113.0158 C4H2FN2O- 1 113.0157 0.93
125.0157 C5H2FN2O- 1 125.0157 0.04
136.0153 C5H2N3O2- 1 136.0152 0.29
153.0106 C6H2FN2O2- 1 153.0106 -0.06
155.0825 C7H11N2O2- 1 155.0826 -0.91
179.0822 C9H11N2O2- 1 179.0826 -2.46
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
64.0067 92906.1 101
65.0145 254300.8 277
65.9985 222889.3 243
70.0099 83629 91
77.0145 120101.3 131
80.0016 44208.7 48
80.0144 22969.9 25
83.0051 223474.3 244
84.0254 91596.9 100
85.0208 93710.9 102
85.0659 253650.7 277
89.0145 29210.7 31
93.0095 47065 51
95.0248 25194.7 27
97.0208 375231.8 410
99.0366 24160.8 26
105.0095 40122.8 43
106.0173 437914 478
107.025 266458.7 291
109.0206 23257.1 25
113.0158 86218.6 94
125.0157 914052.1 999
136.0153 26282.1 28
153.0106 759689.2 830
155.0825 27528.3 30
179.0822 36514.7 39
//
