ACCESSION: MSBNK-BAFG-CSL2311093117
RECORD_TITLE: 6-Methylthioguanine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00si-9300000000-6aa6f7973a7642dc572c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  53.0193 6.6 428
  53.0338 0.9 58
  54.0274 2.9 188
  55.0338 3.9 252
  55.0457 0.5 32
  65.0169 7.8 505
  66.0242 1.3 84
  67.0307 2.5 162
  68.0276 8.9 577
  69.9762 1.2 77
  70.9852 15.4 999
  71.995 0.7 45
  74.0083 0.5 32
  80.0265 9.7 629
  80.0587 0.7 45
  81.0355 3.6 233
  81.9759 0.9 58
  82.0425 0.6 38
  82.9843 8.9 577
  83.0085 0.4 25
  83.9927 0.8 51
  92.025 4.4 285
  93.0344 1.2 77
  95.9779 0.8 51
  97.9939 4.9 317
  99.0028 1.4 90
  107.0351 11.1 720
  107.0716 0.4 25
  108.0423 3.4 220
  109.0504 1.2 77
  121.0496 0.6 38
  122.9888 2.1 136
  125.0035 3.9 252
  126.0118 3.6 233
  134.0457 6.4 415
  149.9988 2.1 136
//