ACCESSION: MSBNK-BAFG-CSL2311091450
RECORD_TITLE: Emtricitabine carboxylic acid; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
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$NAME: Emtricitabine carboxylic acid
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C₈H₈FN₃O₄S
CH$EXACT_MASS: 261.022
CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F
CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15)
CH$LINK: CAS 1238210-10-0
CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.486 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 260.0147
MS$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$SPLASH: splash10-004r-9700000000-3b141b2d2ed0541ea2f3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  42.0007 0.6 166
  58.0103 0.3 83
  60.9756 1.7 471
  60.9895 0.2 55
  72.9942 0.3 83
  85.0208 2.9 804
  91.0329 0.2 55
  119.0247 0.2 55
  123.0026 0.5 138
  128.0266 3.6 999
  152.0237 0.2 55
  186.0152 0.5 138
//