ACCESSION: MSBNK-LCSB-LU064004
RECORD_TITLE: 6-Thioguanine; 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 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 1583
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1581
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 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 3.077 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 168.0338
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5366094.5
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$SPLASH: splash10-0uxr-0900000000-eb3153423eacb550906c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0241 C2H2N3+ 1 68.0243 -3.09
  71.9902 C2H2NS+ 1 71.9902 -0.7
  80.0242 C3H2N3+ 1 80.0243 -1.38
  81.9746 C3NS+ 1 81.9746 -0.1
  82.0399 C3H4N3+ 1 82.04 -0.48
  83.9902 C3H2NS+ 1 83.9902 -1.01
  92.0243 C4H2N3+ 1 92.0243 -0.53
  96.9855 C3HN2S+ 1 96.9855 0.03
  99.0012 C3H3N2S+ 1 99.0011 0.08
  107.0352 C4H3N4+ 1 107.0352 -0.11
  108.9855 C4HN2S+ 1 108.9855 -0.03
  109.0509 C4H5N4+ 1 109.0509 0.03
  123.9964 C4H2N3S+ 1 123.9964 -0.34
  126.012 C4H4N3S+ 1 126.012 0.03
  134.0461 C5H4N5+ 1 134.0461 -0.27
  136.0618 C5H6N5+ 1 136.0618 0.11
  141.0225 C4H5N4S+ 1 141.0229 -2.96
  151.0073 C5H3N4S+ 1 151.0073 -0.27
  168.0338 C5H6N5S+ 1 168.0338 -0.1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  68.0241 2785.8 1
  71.9902 3781.1 1
  80.0242 10491.2 3
  81.9746 6102.3 2
  82.0399 6245.5 2
  83.9902 10918.5 4
  92.0243 16895.8 6
  96.9855 3672.6 1
  99.0012 21961.3 8
  107.0352 161064.4 59
  108.9855 59680.1 22
  109.0509 116541.3 43
  123.9964 22236.1 8
  126.012 562001.4 208
  134.0461 1159055 429
  136.0618 3348.3 1
  141.0225 4836.5 1
  151.0073 2698110 999
  168.0338 1697767.2 628
//