MassBank Record: MSBNK-BAFG-CSL2311093114
ACCESSION: MSBNK-BAFG-CSL2311093114
RECORD_TITLE: 6-Methylthioguanine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-001i-2900000000-7b534c3c00a451b018cf
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0183 2.3 27
55.035 2.7 32
65.016 2.8 33
67.0321 1 12
68.0285 3.2 38
70.9848 4.5 54
80.0271 14.1 170
81.0345 1.3 15
82.0423 1.2 14
82.9839 2.5 30
92.0253 7.5 90
97.9935 3.7 44
107.0356 39.9 483
108.0425 6 72
109.0505 5.8 70
121.0518 2.1 25
122.9893 1.4 16
125.0042 10.4 125
126.0118 5.2 62
134.0469 82.5 999
149.0724 1.3 15
149.999 6.8 82
165.0235 6.4 77
167.0266 12.6 152
182.0498 25.6 309
//