ACCESSION: MSBNK-Eawag-EQ310656
RECORD_TITLE: Emtricitabine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0udi-2900000000-349c2005cbcd9008b160
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.45
  57.9756 CNS- 1 57.9757 -0.92
  65.0145 C3HN2- 1 65.0145 -0.18
  71.9914 C2H2NS- 1 71.9913 0.37
  74.007 C2H4NS- 1 74.007 0.22
  77.0145 C4HN2- 1 77.0145 -0.54
  83.0051 C3FN2- 2 83.0051 -0.48
  85.0208 C3H2FN2- 1 85.0207 0.12
  91.0302 C5H3N2- 1 91.0302 -0.13
  95.9787 C3N2S- 1 95.9788 -0.5
  95.9913 C4H2NS- 1 95.9913 -0.45
  97.0208 C4H2FN2- 2 97.0207 0.21
  104.0254 C5H2N3- 1 104.0254 0.09
  105.0332 C5H3N3- 1 105.0332 -0.34
  110.0161 C4HFN3- 2 110.016 0.47
  111.0023 C4H3N2S- 1 111.0022 0.43
  112.0318 C4H3FN3- 1 112.0316 1.08
  121.9943 C5H2N2S- 1 121.9944 -0.72
  123.0022 C5H3N2S- 1 123.0022 -0.27
  128.0266 C4H3FN3O- 2 128.0266 0.13
  132.0203 C6H2N3O- 1 132.0203 -0.27
  152.0265 C6H3FN3O- 2 152.0266 -0.29
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0036 2741.5 14
  57.9756 13846.7 74
  65.0145 14843.1 79
  71.9914 1423.8 7
  74.007 938.3 5
  77.0145 6228.6 33
  83.0051 6358.8 34
  85.0208 12139.5 65
  91.0302 4621.5 24
  95.9787 5620.2 30
  95.9913 7174.5 38
  97.0208 989.5 5
  104.0254 186403.3 999
  105.0332 14971 80
  110.0161 5321.8 28
  111.0023 6025.6 32
  112.0318 1283.7 6
  121.9943 1496.1 8
  123.0022 789.4 4
  128.0266 8857.6 47
  132.0203 35294.1 189
  152.0265 40808 218
//