ACCESSION: MSBNK-BAFG-CSL2311096244
RECORD_TITLE: 6-Methylthioinosin; 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$NAME: 6-Methylthioinosin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₁H₁₄N₄O₄S
CH$EXACT_MASS: 298.0736
CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O
CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3
CH$LINK: CAS 342-69-8
CH$LINK: INCHIKEY ZDRFDHHANOYUTE-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 5.666 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 299.0809
MS$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$SPLASH: splash10-0gdi-3900000000-7917312dc0b6e1d1ba42
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  45.042 0.5 15
  55.0246 0.6 18
  57.0385 0.9 27
  57.0488 0.4 12
  65.0171 3.8 116
  67.0329 4.2 128
  69.0366 0.7 21
  69.0474 0.4 12
  70.0429 1.1 33
  70.9859 3.9 119
  71.0144 1.3 39
  71.0334 0.4 12
  71.9932 1.2 36
  73.0325 0.7 21
  77.015 0.8 24
  79.0303 1.1 33
  81.0343 0.9 27
  82.9841 1.2 36
  85.0296 0.5 15
  92.0252 11.5 352
  93.0338 0.7 21
  94.0409 1.6 49
  97.9943 6 183
  99.0018 3 91
  106.0408 3 91
  107.048 1.7 52
  119.0351 32.6 999
  119.0636 0.4 12
  120.0418 0.5 15
  121.0498 1.7 52
  125.0042 23.9 732
  125.0269 0.8 24
  126.0122 9.8 300
  133.0513 1.4 42
  134.0585 6.8 208
  140.0279 1.1 33
  152.0151 26.7 818
  167.0386 8.5 260
//