MassBank Record: MSBNK-BAFG-CSL2311091460
ACCESSION: MSBNK-BAFG-CSL2311091460
RECORD_TITLE: Emtricitabine carboxylic acid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-03di-9000000000-e7b93c4d9fc03881b77a
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
42.0019 0.6 428
42.0112 0.1 71
42.022 0.2 142
58.0108 0.5 356
58.9987 0.2 142
60.9767 1.4 999
60.9866 0.3 214
64.007 0.2 142
65.0167 0.3 214
65.0248 0.1 71
85.0207 0.3 214
//