ACCESSION: MSBNK-Eawag-EQ310653
RECORD_TITLE: Emtricitabine; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0udi-0900000000-8dbfc14b46cc1f58e910
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9756 CNS- 1 57.9757 -1.1
65.0145 C3HN2- 1 65.0145 -0.18
77.0146 C4HN2- 1 77.0145 0.5
83.0052 C3FN2- 1 83.0051 0.85
85.0207 C3H2FN2- 1 85.0207 -0.23
95.9787 C3N2S- 1 95.9788 -0.5
95.9912 C4H2NS- 1 95.9913 -0.98
104.0254 C5H2N3- 1 104.0254 -0.01
105.0331 C5H3N3- 1 105.0332 -1.1
107.0251 C5H3N2O- 1 107.0251 -0.06
110.016 C4HFN3- 2 110.016 0.01
111.0022 C4H3N2S- 1 111.0022 -0.38
112.0318 C4H3FN3- 1 112.0316 1.44
115.0209 C3H5N3S- 1 115.021 -0.75
122.0359 C5H4N3O- 1 122.036 -0.62
123.0024 C5H3N2S- 1 123.0022 1.04
128.0266 C4H3FN3O- 2 128.0266 0.05
132.0203 C6H2N3O- 1 132.0203 -0.42
133.0279 C6H3N3O- 1 133.0282 -1.66
134.0358 C6H4N3O- 1 134.036 -1.38
138.0129 C5H4N3S- 2 138.0131 -1.46
138.9971 C5H3N2OS- 1 138.9972 -0.2
140.0266 C5H3FN3O- 2 140.0266 0.62
142.0419 C5H5FN3O- 1 142.0422 -2
143.0084 C5H4FN2S- 1 143.0085 -0.57
152.0265 C6H3FN3O- 2 152.0266 -0.55
158.0194 C5H5FN3S- 1 158.0194 0.25
166.008 C6H4N3OS- 2 166.0081 -0.58
170.0369 C6H5FN3O2- 1 170.0371 -1.46
186.0141 C6H5FN3OS- 1 186.0143 -1.05
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
57.9756 6799 13
65.0145 2993.8 5
77.0146 1316.2 2
83.0052 1042.5 2
85.0207 934 1
95.9787 790.1 1
95.9912 1418.8 2
104.0254 59876.3 116
105.0331 8592.2 16
107.0251 3072.9 5
110.016 17992.1 35
111.0022 14227.4 27
112.0318 1154.1 2
115.0209 3912.2 7
122.0359 872.7 1
123.0024 6769.9 13
128.0266 9722.6 18
132.0203 48378.2 94
133.0279 1132.3 2
134.0358 1196.3 2
138.0129 5692.5 11
138.9971 4791.8 9
140.0266 1504.1 2
142.0419 2500 4
143.0084 13244.1 25
152.0265 513527.8 999
158.0194 1237.7 2
166.008 15342.8 29
170.0369 7226.8 14
186.0141 1087.7 2
//
