ACCESSION: MSBNK-Eawag-EQ284552
RECORD_TITLE: Capecitabine; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-0udi-0901000000-676f6925c6c255f4dd24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0256 C4H3FN- 1 84.0255 0.7
87.0816 C5H11O- 2 87.0815 1.28
106.0174 C5H2N2O- 1 106.0173 1.21
107.0251 C5H3N2O- 1 107.0251 0.03
111.0001 C4FN2O- 1 111 0.59
113.0158 C4H2FN2O- 1 113.0157 1.02
125.0156 C5H2FN2O- 1 125.0157 -0.12
127.0314 C5H4FN2O- 1 127.0313 0.75
129.0108 C4H2FN2O2- 1 129.0106 1.32
135.0204 C6H3N2O2- 1 135.02 2.88
136.0153 C5H2N3O2- 1 136.0152 0
141.0107 C5H2FN2O2- 1 141.0106 0.64
148.0153 C6H2N3O2- 1 148.0152 0.14
150.0071 C6H2N2O3- 1 150.0071 0.06
153.0107 C6H2FN2O2- 1 153.0106 0.66
154.0058 C5HFN3O2- 2 154.0058 -0.05
155.0826 C7H11N2O2- 1 155.0826 -0.14
156.0214 C5H3FN3O2- 2 156.0215 -0.63
163.0151 C7H3N2O3- 1 163.0149 1.07
164.0101 C6H2N3O3- 1 164.0102 -0.52
170.0133 C6H3FN2O3- 1 170.0133 -0.17
176.01 C7H2N3O3- 1 176.0102 -0.99
196.0164 C7H3FN3O3- 2 196.0164 0.19
199.0888 C9H12FN2O2- 1 199.0888 -0.1
209.0934 C10H13N2O3- 2 209.0932 0.93
221.0931 C11H13N2O3- 1 221.0932 -0.48
241.0989 C11H14FN2O3- 2 241.0994 -1.92
242.0946 C10H13FN3O3- 3 242.0946 -0.22
284.1051 C12H15FN3O4- 3 284.1052 -0.27
315.1363 C14H20FN2O5- 1 315.1362 0.53
358.142 C15H21FN3O6- 1 358.142 0.04
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
84.0256 149482 4
87.0816 45581.9 1
106.0174 34877 1
107.0251 275842.1 8
111.0001 34423.3 1
113.0158 162171.1 4
125.0156 489098.7 14
127.0314 201312.5 6
129.0108 275172.5 8
135.0204 67187.6 2
136.0153 146238 4
141.0107 100979.7 3
148.0153 109940.3 3
150.0071 33819.6 1
153.0107 2484439.6 74
154.0058 33128767.8 999
155.0826 736193.9 22
156.0214 133566.4 4
163.0151 33248.7 1
164.0101 123121 3
170.0133 52869.9 1
176.01 238376.5 7
196.0164 482175.4 14
199.0888 1324599.3 39
209.0934 34180.3 1
221.0931 1093077.9 32
241.0989 265295.5 8
242.0946 1427366.1 43
284.1051 1566417.6 47
315.1363 34122 1
358.142 4595809 138
//
