ACCESSION: MSBNK-LCSB-LU064053
RECORD_TITLE: 6-Thioguanine; LC-ESI-QFT; MS2; CE: 45; 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 640
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 852
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 850
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 6-Thioguanine
CH$NAME: 2-amino-7H-purine-6-thiol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₅N₅S
CH$EXACT_MASS: 167.0266
CH$SMILES: NC1=NC2=C(NC=N2)C(=S)N1
CH$IUPAC: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
CH$LINK: CAS 154-42-7
CH$LINK: CHEBI 9555
CH$LINK: CHEMSPIDER 2005804
CH$LINK: INCHIKEY WYWHKKSPHMUBEB-UHFFFAOYSA-N
CH$LINK: KEGG C07648
CH$LINK: PUBCHEM CID:2723601

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 3.049 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 198.9364
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0193
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1305101.125244
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$SPLASH: splash10-001i-1900000000-df68f2442caebe181f55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9756 CNS- 1 57.9757 -0.76
  66.0098 C2N3- 1 66.0098 0.47
  78.0099 C3N3- 1 78.0098 1.59
  81.9757 C3NS- 1 81.9757 0.24
  82.0411 C3H4N3- 1 82.0411 -0.15
  96.9866 C3HN2S- 1 96.9866 0.52
  105.0208 C4HN4- 1 105.0207 0.91
  107.0364 C4H3N4- 1 107.0363 0.44
  123.9974 C4H2N3S- 1 123.9975 -0.52
  132.0316 C5H2N5- 1 132.0316 0.28
  148.9929 C5HN4S- 1 148.9927 0.76
  166.0193 C5H4N5S- 1 166.0193 0.16
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.9756 30689.7 48
  66.0098 49681.2 78
  78.0099 2595.6 4
  81.9757 1614.5 2
  82.0411 16099 25
  96.9866 2736.1 4
  105.0208 14397.1 22
  107.0364 64698.5 101
  123.9974 15506 24
  132.0316 634349.2 999
  148.9929 6258.2 9
  166.0193 121186.2 190
//