ACCESSION: MSBNK-BAFG-CSL2311091985
RECORD_TITLE: Lamivudine carboxylic acid; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-03k9-5900000000-56cbc9a94091083bdb99
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  60.9771 1 999
  60.9859 0.3 299
  61.9915 0.1 99
  67.0314 0.1 99
  67.0348 0.1 99
  72.9937 0.3 299
  86.9763 0.2 199
  86.9811 0.1 99
  94.0301 0.3 299
  110.039 0.6 599
  110.0489 0.1 99
  121.0372 0.1 99
  121.0455 0.1 99
  125.0188 0.2 199
  130.9664 0.9 899
  130.9773 0.2 199
  136.9481 0.3 299
  168.0213 0.6 599
  174.9575 0.8 799
//