ACCESSION: MSBNK-Eawag-EQ310652
RECORD_TITLE: Emtricitabine; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.1 min
AC$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$SPLASH: splash10-0udi-0900000000-94b3e0720e27e6745a1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.23
74.9912 C2H3OS- 1 74.991 1.88
104.0255 C5H2N3- 1 104.0254 0.57
105.0332 C5H3N3- 1 105.0332 -0.63
107.0251 C5H3N2O- 1 107.0251 0.6
110.016 C4HFN3- 2 110.016 0.28
111.0023 C4H3N2S- 1 111.0022 0.7
115.021 C3H5N3S- 1 115.021 0.29
122.0363 C5H4N3O- 1 122.036 2.41
123.0024 C5H3N2S- 1 123.0022 1.04
128.0269 C4H3FN3O- 1 128.0266 2.63
132.0203 C6H2N3O- 1 132.0203 -0.34
133.0281 C6H3N3O- 1 133.0282 -0.15
134.0361 C6H4N3O- 1 134.036 0.56
138.013 C5H4N3S- 1 138.0131 -0.74
138.9971 C5H3N2OS- 1 138.9972 -0.63
140.0265 C5H3FN3O- 2 140.0266 -0.38
142.042 C5H5FN3O- 1 142.0422 -1.86
143.0084 C5H4FN2S- 1 143.0085 -0.85
152.0265 C6H3FN3O- 2 152.0266 -0.42
158.0192 C5H5FN3S- 1 158.0194 -0.89
166.008 C6H4N3OS- 1 166.0081 -0.28
170.0371 C6H5FN3O2- 1 170.0371 -0.11
186.0144 C6H5FN3OS- 1 186.0143 0.41
216.0385 C8H9FN2O2S- 1 216.0374 4.79
218.0313 C8H4N5O3- 1 218.032 -3.18
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.9757 3371.6 4
74.9912 864.4 1
104.0255 12751.4 17
105.0332 1391.3 1
107.0251 4249.6 5
110.016 17620 24
111.0023 8495.7 11
115.021 5469.5 7
122.0363 1299.6 1
123.0024 10309.2 14
128.0269 1318.2 1
132.0203 10142.2 14
133.0281 1275.9 1
134.0361 1250.8 1
138.013 10414.1 14
138.9971 8334 11
140.0265 1294.3 1
142.042 928.6 1
143.0084 14772.2 20
152.0265 722259 999
158.0192 1461.1 2
166.008 54831.6 75
170.0371 28618.6 39
186.0144 36444.8 50
216.0385 3473.1 4
218.0313 2820.9 3
//
