MassBank Record: MSBNK-BAFG-CSL2311107208
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
//