ACCESSION: MSBNK-LCSB-LU064055
RECORD_TITLE: 6-Thioguanine; LC-ESI-QFT; MS2; CE: 75; 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 872
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 869
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1654027.976562
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$SPLASH: splash10-00lr-9800000000-30cd59e0d9f69fdbfb25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.37
  65.0145 C3HN2- 1 65.0145 -0.73
  66.0098 C2N3- 1 66.0098 0.24
  78.0098 C3N3- 1 78.0098 0.12
  81.9757 C3NS- 1 81.9757 -0.5
  82.0411 C3H4N3- 1 82.0411 0.32
  90.0098 C4N3- 1 90.0098 0.44
  96.9867 C3HN2S- 1 96.9866 1.38
  105.0207 C4HN4- 1 105.0207 0.33
  107.0363 C4H3N4- 1 107.0363 -0.35
  123.9975 C4H2N3S- 1 123.9975 0.34
  132.0316 C5H2N5- 1 132.0316 0.28
  166.0189 C5H4N5S- 1 166.0193 -2.23
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.9757 36414.2 147
  65.0145 1825.7 7
  66.0098 226121.1 916
  78.0098 8100.3 32
  81.9757 9590.6 38
  82.0411 18171.6 73
  90.0098 4268 17
  96.9867 5144 20
  105.0207 24155.5 97
  107.0363 33199.1 134
  123.9975 3073.1 12
  132.0316 246412.6 999
  166.0189 2102.4 8
//