MassBank Record: MSBNK-BAFG-CSL23111013394
ACCESSION: MSBNK-BAFG-CSL23111013394
RECORD_TITLE: 5`-Deoxy-5`-(methylthio)adenosine; LC-ESI-QTOF; MS2; 20 V
DATE: 2023.11.10
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$NAME: 5`-Deoxy-5`-(methylthio)adenosine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C11H15N5O3S
CH$EXACT_MASS: 297.0896
CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3
CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)
CH$LINK: CAS
2457-80-9
CH$LINK: INCHIKEY
WUUGFSXJNOTRMR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 4.785 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0969
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: splash10-000b-0960000000-9992b27766bf417e3c63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
61.0108 65.8 53
75.0265 19.9 16
97.0287 75.2 61
103.0211 25.3 20
119.0356 18 14
136.062 816.2 664
137.0003 103.1 83
137.1015 22.4 18
145.0317 294.2 239
163.0425 333.1 271
238.0742 14.5 11
298.0964 1227.3 999
//