MassBank Record: MSBNK-BAFG-CSL2311107219
ACCESSION: MSBNK-BAFG-CSL2311107219
RECORD_TITLE: Emtricitabine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-03dr-7900000000-1736dc89b4734c6d1b4d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
45.0081 0.4 25
45.0383 0.4 25
47.0003 0.8 51
58.0142 7.3 470
58.0315 0.5 32
60.028 0.9 58
67.0325 1 64
73.0137 2.8 180
74.9923 0.5 32
85.0213 8.2 528
87.0366 2.9 186
101.0056 0.7 45
112.0301 3.9 251
113.0146 15.5 999
130.0403 9.3 599
//