ACCESSION: MSBNK-BAFG-CSL2311107208
RECORD_TITLE: Emtricitabine; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Emtricitabine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₈H₁₀FN₃O₃S
CH$EXACT_MASS: 247.0427
CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2
CH$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: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.801 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 248.05
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03e9-4900000000-12d9dec315bca8fbf504
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  45.0062 0.4 15
  47.0015 0.7 26
  58.0136 5.1 192
  60.0279 1.2 45
  67.0316 0.6 22
  73.0135 4.6 174
  74.9935 0.8 30
  85.0219 7.1 268
  87.0364 5.2 196
  101.0065 1.6 60
  112.0301 6.6 249
  113.0146 22.8 862
  130.0412 26.4 999
//