MassBank Record: MSBNK-BAFG-CSL2311093117
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
//