ACCESSION: MSBNK-BAFG-CSL23111013389
RECORD_TITLE: 5`-Deoxy-5`-(methylthio)adenosine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-014i-9000000000-a9d51ae68dc3bcc7bca1
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  34.9953 6.7 23
  38.0031 17.8 61
  39.0235 13.1 45
  40.0188 31.3 108
  41.0393 8.3 28
  43.0294 8.1 28
  44.9799 43.7 151
  45.9876 31.2 108
  46.9956 23.9 82
  49.0112 10 34
  53.014 12.9 44
  55.0296 33.2 115
  57.0339 4.1 14
  57.9869 5 17
  58.9954 20.2 70
  60.0029 8.8 30
  61.0113 107.7 373
  65.0143 287.8 999
  66.0218 8.5 29
  67.0298 64.1 222
  69.0339 2.9 10
  71.0126 4.7 16
  75.0266 24.7 85
  77.0142 27.9 96
  82.0401 4 13
  92.025 135.6 470
  94.0404 10.9 37
  109.0504 3.6 12
  119.0358 78.9 273
//