MassBank Record: MSBNK-BAFG-CSL2311093122
ACCESSION: MSBNK-BAFG-CSL2311093122
RECORD_TITLE: 6-Methylthioguanine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0gir-9000000000-3d65ac62ad6000236f66
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
38.0107 0.6 52
40.029 0.8 70
53.0193 10.1 885
53.0428 0.5 43
54.0278 3 262
55.035 1.9 166
55.9756 1.5 131
56.9834 0.6 52
65.0174 6.4 560
66.0255 1.7 148
67.0344 0.6 52
68.0278 8.7 762
68.0473 0.4 35
69.978 3.5 306
70.9865 11.4 999
71.9941 0.4 35
80.0268 1.9 166
80.0463 0.4 35
81.0349 1.8 157
81.9767 2 175
82.9847 7.1 622
84.9863 0.7 61
92.0267 0.6 52
95.9778 0.4 35
97.9947 0.6 52
99.0007 0.5 43
108.0419 0.6 52
//
system version 2.2.6-SNAPSHOT