ACCESSION: MSBNK-Eawag-EQ310655
RECORD_TITLE: Emtricitabine; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-0udi-1900000000-efef9ecafd739446f7ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.85
57.9757 CNS- 1 57.9757 -0.58
65.0145 C3HN2- 1 65.0145 -0.49
71.9915 C2H2NS- 1 71.9913 2.45
74.0069 C2H4NS- 1 74.007 -1.27
77.0145 C4HN2- 1 77.0145 0.37
83.0052 C3FN2- 1 83.0051 0.6
85.0208 C3H2FN2- 1 85.0207 0.12
91.0302 C5H3N2- 1 91.0302 0.64
95.9788 C3N2S- 1 95.9788 0.65
95.9914 C4H2NS- 1 95.9913 0.38
97.0207 C4H2FN2- 2 97.0207 -0.31
104.0254 C5H2N3- 1 104.0254 0.09
105.0333 C5H3N3- 1 105.0332 0.42
110.0159 C4HFN3- 2 110.016 -0.72
111.0023 C4H3N2S- 1 111.0022 0.07
112.0318 C4H3FN3- 1 112.0316 1.26
121.9946 C5H2N2S- 1 121.9944 1.49
123.0023 C5H3N2S- 1 123.0022 0.79
128.0267 C4H3FN3O- 2 128.0266 0.83
132.0203 C6H2N3O- 1 132.0203 -0.19
138.013 C5H4N3S- 1 138.0131 -1.32
143.0084 C5H4FN2S- 1 143.0085 -0.85
152.0265 C6H3FN3O- 2 152.0266 -0.29
158.0192 C5H5FN3S- 1 158.0194 -1.2
166.0079 C6H4N3OS- 2 166.0081 -0.76
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0035 982.2 4
57.9757 11651.6 57
65.0145 14623.4 72
71.9915 621.9 3
74.0069 661.1 3
77.0145 5713.5 28
83.0052 4594.4 22
85.0208 9014.5 44
91.0302 3001.9 14
95.9788 2719.7 13
95.9914 7366 36
97.0207 928.9 4
104.0254 200943.7 999
105.0333 15762.2 78
110.0159 10274.6 51
111.0023 9444 46
112.0318 2951.8 14
121.9946 1412.1 7
123.0023 1448.6 7
128.0267 13613.2 67
132.0203 69320.1 344
138.013 3282.9 16
143.0084 2880.8 14
152.0265 147506.4 733
158.0192 683.2 3
166.0079 713 3
//
