MassBank Record: MSBNK-BAFG-CSL23111013388
ACCESSION: MSBNK-BAFG-CSL23111013388
RECORD_TITLE: 5`-Deoxy-5`-(methylthio)adenosine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-014l-9400000000-b9ed917d7bd94d813949
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
34.9949 7.1 11
39.0231 10.2 17
40.0186 21.5 35
41.0389 11.9 19
44.9796 22.5 37
45.9876 19.2 32
46.9953 28.2 47
49.011 9.5 15
55.0295 34.9 58
58.9952 14 23
60.0035 6.8 11
61.0111 166.4 278
65.014 266.8 445
67.0298 145.9 243
69.0335 6.6 11
71.0134 9.1 15
75.0268 72.6 121
77.0139 31.8 53
82.0402 17 28
92.025 443.3 740
94.0404 81.1 135
109.0512 28.7 47
119.0358 597.8 999
136.0624 131.4 219
//