ACCESSION: MSBNK-Eawag-EQ310654
RECORD_TITLE: Emtricitabine; LC-ESI-QFT; MS2; CE: 60; 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 3106
CH$NAME: Emtricitabine
CH$NAME: 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-pyrimidinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10FN3O3S
CH$EXACT_MASS: 247.04269
CH$SMILES: FC=1\C(=N/C(=O)N(C=1)[C@H]2O[C@H](SC2)CO)\N
CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1
CH$LINK: CAS
143491-57-0
CH$LINK: KEGG
C12599
CH$LINK: PUBCHEM
CID:60877
CH$LINK: INCHIKEY
XQSPYNMVSIKCOC-NTSWFWBYSA-N
CH$LINK: CHEMSPIDER
54859
CH$LINK: COMPTOX
DTXSID0040129
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 2.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.9261
MS$FOCUSED_ION: PRECURSOR_M/Z 246.0354
MS$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$SPLASH: splash10-0udi-0900000000-2dad282fe8707980881d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.75
65.0145 C3HN2- 1 65.0145 0.13
71.9914 C2H2NS- 1 71.9913 0.64
77.0145 C4HN2- 1 77.0145 -0.41
83.005 C3FN2- 2 83.0051 -1.2
85.0208 C3H2FN2- 1 85.0207 0.35
91.0302 C5H3N2- 1 91.0302 0.42
95.9787 C3N2S- 1 95.9788 -0.29
95.9913 C4H2NS- 1 95.9913 -0.56
104.0254 C5H2N3- 1 104.0254 0.09
105.0332 C5H3N3- 1 105.0332 -0.43
107.0251 C5H3N2O- 1 107.0251 0.41
110.0161 C4HFN3- 2 110.016 0.56
111.0023 C4H3N2S- 1 111.0022 0.61
112.0318 C4H3FN3- 1 112.0316 1.71
115.0208 C3H5N3S- 1 115.021 -1.01
121.9943 C5H2N2S- 1 121.9944 -0.64
122.036 C5H4N3O- 1 122.036 0.45
123.0023 C5H3N2S- 1 123.0022 0.22
128.0266 C4H3FN3O- 2 128.0266 0.52
132.0203 C6H2N3O- 1 132.0203 -0.34
133.0281 C6H3N3O- 1 133.0282 -0.3
138.0128 C5H4N3S- 2 138.0131 -2.77
138.9971 C5H3N2OS- 1 138.9972 -0.48
140.0268 C5H3FN3O- 2 140.0266 1.47
143.0085 C5H4FN2S- 1 143.0085 0.2
152.0265 C6H3FN3O- 2 152.0266 -0.42
158.0193 C5H5FN3S- 1 158.0194 -0.57
166.0077 C6H4N3OS- 2 166.0081 -2.09
170.037 C6H5FN3O2- 1 170.0371 -0.7
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
57.9757 7680 21
65.0145 8293.7 23
71.9914 626.3 1
77.0145 4458.2 12
83.005 4301.6 12
85.0208 2941.4 8
91.0302 2394.1 6
95.9787 2905.9 8
95.9913 4241.6 12
104.0254 124750.8 354
105.0332 13569.3 38
107.0251 3486.3 9
110.0161 15080.4 42
111.0023 15187.6 43
112.0318 1269 3
115.0208 2375.3 6
121.9943 980.6 2
122.036 740.2 2
123.0023 6652.3 18
128.0266 12755.6 36
132.0203 79826.5 226
133.0281 1149.2 3
138.0128 5437.9 15
138.9971 2378 6
140.0268 1114.2 3
143.0085 7352.5 20
152.0265 351873.8 999
158.0193 1207.9 3
166.0077 5301.3 15
170.037 829.8 2
//
