ACCESSION: MSBNK-LCSB-LU090304
RECORD_TITLE: Lamivudine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 903
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1745
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1743
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Lamivudine
CH$NAME: 4-Amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one
CH$NAME: 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁N₃O₃S
CH$EXACT_MASS: 229.0521
CH$SMILES: NC1=NC(=O)N(C=C1)[C@H]1CS[C@@H](CO)O1
CH$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)/t6-,7+/m1/s1
CH$LINK: CAS 134680-32-3
CH$LINK: PUBCHEM CID:73339
CH$LINK: INCHIKEY JTEGQNOMFQHVDC-RQJHMYQMSA-N
CH$LINK: CHEMSPIDER 66068

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.365 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2877355.75
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 2.99.2

PK$SPLASH: splash10-03di-2900000000-c050893878f7ada96361
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 -0.38
  69.0448 C3H5N2+ 1 69.0447 0.97
  73.0106 C3H5S+ 1 73.0106 -1.21
  79.0057 C4HNO+ 1 79.0053 5.85
  95.0239 C4H3N2O+ 1 95.024 -0.76
  96.0555 C4H6N3+ 2 96.0556 -0.78
  104.001 C5N2O+ 1 104.0005 4.7
  110.0461 C5H6N2O+ 1 110.0475 -12.32
  112.0506 C4H6N3O+ 2 112.0505 0.67
  132.0325 C7H4N2O+ 1 132.0318 5.26
  138.0774 C7H10N2O+ 1 138.0788 -9.66
  146.0229 C8H4NO2+ 1 146.0237 -5.33
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.0243 10409.9 99
  69.0448 2196 21
  73.0106 2021.2 19
  79.0057 14731.2 140
  95.0239 3595.4 34
  96.0555 9225.4 88
  104.001 16205.9 155
  110.0461 6123.6 58
  112.0506 104435.7 999
  132.0325 8497.4 81
  138.0774 1840.6 17
  146.0229 48062.4 459
//