ACCESSION: MSBNK-Eawag-EQ01099651
RECORD_TITLE: Lamivudine; LC-ESI-QFT; MS2; CE: 15%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-254
AC$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 1.438 min

MS$FOCUSED_ION: BASE_PEAK 146.9386
MS$FOCUSED_ION: PRECURSOR_M/Z 228.0448
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$SPLASH: splash10-00lr-0900000000-37a1dd38355eae836c47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.991 C2H3OS- 1 74.991 0.3
  92.0258 C4H2N3- 1 92.0254 3.87
  125.0178 C5H5N2S- 1 125.0179 -1.13
  134.036 C6H4N3O- 1 134.036 0.21
  152.0466 C6H6N3O2- 1 152.0466 0.65
  168.0237 C6H6N3OS- 1 168.0237 -0.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  74.991 51280.4 44
  92.0258 5886.3 5
  125.0178 15208.5 13
  134.036 1146545.5 999
  152.0466 176842.5 154
  168.0237 999307.8 870
//