ACCESSION: MSBNK-BAFG-CSL23111013390
RECORD_TITLE: 5`-Deoxy-5`-(methylthio)adenosine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014l-9700000000-4f51d33eb21f7845fb4d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  39.0233 8.7 12
  40.0187 12.3 16
  41.0389 11.6 16
  44.9797 14.5 20
  45.9874 11.7 16
  46.9953 22.1 30
  49.0111 8.8 12
  55.0292 29.8 41
  58.9951 10.4 14
  61.011 160.8 221
  65.0138 161.5 222
  67.0294 145.5 200
  69.0333 8.5 11
  71.013 9.2 12
  75.0265 86.2 118
  77.0136 27.3 37
  82.0405 21.2 29
  92.0245 405.9 560
  94.0402 130.9 180
  109.0509 42.5 58
  119.0354 723.8 999
  136.0617 370.6 511
//