MassBank Record: MSBNK-BAFG-CSL2311093119
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
//