ACCESSION: MSBNK-BAFG-CSL2311093119
RECORD_TITLE: 6-Methylthioguanine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 6-Methylthioguanine
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₆H₇N₅S
CH$EXACT_MASS: 181.0422
CH$SMILES: CSc1nc(N)nc2nc[nH]c12
CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS 1198-47-6
CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.912 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 182.0495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-053r-7900000000-f0d09e56fa1752aff495
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  53.0185 5.7 145
  54.0272 0.9 22
  55.0343 3.6 91
  65.0171 6.9 176
  66.0264 0.8 20
  67.0327 2.6 66
  68.0281 7.3 186
  69.9787 0.5 12
  70.9857 9.7 247
  71.994 0.5 12
  74.0095 0.7 17
  80.0272 20.9 533
  80.0665 0.5 12
  81.034 3.6 91
  81.9767 0.6 15
  82.0442 1.3 33
  82.9844 5.6 143
  83.0081 0.5 12
  83.9917 0.7 17
  92.0259 12 306
  93.034 1.2 30
  95.9789 0.4 10
  97.9941 8.8 224
  99.0013 1.6 40
  107.0355 39.1 999
  107.0583 0.5 12
  108.0435 7.6 194
  109.0503 4.6 117
  121.052 1.8 45
  122.988 3 76
  125.0044 13.6 347
  126.0117 5.8 148
  134.0464 32.6 832
  149.9995 7.2 183
  165.0241 0.7 17
  167.0258 3.4 86
//