ACCESSION: MSBNK-Eawag-EQ310651
RECORD_TITLE: Emtricitabine; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-70cf3fd58a0517da4a55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 0.28
  74.9911 C2H3OS- 1 74.991 0.54
  104.0252 C5H2N3- 1 104.0254 -1.64
  107.0251 C5H3N2O- 1 107.0251 0.03
  110.0161 C4HFN3- 2 110.016 0.56
  111.0024 C4H3N2S- 1 111.0022 1.51
  115.0209 C3H5N3S- 1 115.021 -0.15
  123.0022 C5H3N2S- 1 123.0022 -0.27
  132.0203 C6H2N3O- 1 132.0203 -0.27
  138.013 C5H4N3S- 1 138.0131 -0.88
  138.997 C5H3N2OS- 1 138.9972 -1.2
  140.0272 C5H3FN3O- 1 140.0266 4.19
  143.0084 C5H4FN2S- 1 143.0085 -0.85
  152.0265 C6H3FN3O- 2 152.0266 -0.29
  158.0195 C5H5FN3S- 1 158.0194 0.63
  166.008 C6H4N3OS- 2 166.0081 -0.34
  170.0371 C6H5FN3O2- 1 170.0371 0.01
  186.0143 C6H5FN3OS- 1 186.0143 -0.02
  216.0385 C8H9FN2O2S- 1 216.0374 4.74
  218.0309 C8H4N5O3- 1 218.032 -4.69
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.9757 715 1
  74.9911 705.8 1
  104.0252 5534.8 9
  107.0251 2681.5 4
  110.0161 7419.5 13
  111.0024 3383.8 5
  115.0209 2922.2 5
  123.0022 4776.8 8
  132.0203 3766.5 6
  138.013 5382.4 9
  138.997 6643.7 11
  140.0272 755.6 1
  143.0084 8780.7 15
  152.0265 563650.6 999
  158.0195 843 1
  166.008 75002.8 132
  170.0371 46492.3 82
  186.0143 160601.4 284
  216.0385 5216.3 9
  218.0309 752.9 1
//