ACCESSION: MSBNK-Eawag-EQ01099609
RECORD_TITLE: Lamivudine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10996

CH$NAME: Lamivudine
CH$NAME: 4-amino-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one
CH$NAME: 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁N₃O₃S
CH$EXACT_MASS: 229.0521122
CH$SMILES: C1C(OC(S1)CO)N2C=CC(=NC2=O)N
CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)
CH$LINK: PUBCHEM CID:3877
CH$LINK: INCHIKEY JTEGQNOMFQHVDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3740

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.427 min

MS$FOCUSED_ION: BASE_PEAK 230.0592
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-0uxs-9000000000-026c163fa0ccd844ca95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0
  57.9875 C2H2S+ 1 57.9872 4.88
  61.0107 C2H5S+ 1 61.0106 0.28
  67.029 C3H3N2+ 1 67.0291 -0.66
  68.0131 C3H2NO+ 1 68.0131 0.39
  69.0448 C3H5N2+ 1 69.0447 0.7
  71.0243 C2H3N2O+ 1 71.024 3.71
  94.0404 C4H4N3+ 1 94.04 4.4
  95.024 C4H3N2O+ 1 95.024 -0.15
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  52.0182 2859990 999
  57.9875 86582.1 30
  61.0107 177483.2 61
  67.029 1435160.1 501
  68.0131 951125.4 332
  69.0448 400264 139
  71.0243 103220.6 36
  94.0404 245799.1 85
  95.024 2054053.2 717
//