MassBank Record: MSBNK-BAFG-CSL2311091979
ACCESSION: MSBNK-BAFG-CSL2311091979
RECORD_TITLE: Lamivudine 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$NAME: Lamivudine carboxylic acid
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C8H9N3O4S
CH$EXACT_MASS: 243.0314
CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O
CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1
CH$LINK: CAS
173829-09-9
CH$LINK: INCHIKEY
PIIRVEZNDVLYQA-CAHLUQPWSA-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 2.456 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 242.0241
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: splash10-03ki-9700000000-b32ae0557ed95a513860
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
42.0032 0.1 142
60.9757 0.7 999
67.0311 0.2 285
72.9946 0.1 142
86.9781 0.2 285
87.0009 0.1 142
88.9863 0.1 142
94.0285 0.1 142
110.0376 0.2 285
125.0243 0.1 142
130.9698 0.3 428
136.9534 0.2 285
174.9581 0.5 713
//