ACCESSION: MSBNK-BAFG-CSL2311096234
RECORD_TITLE: 6-Methylthioinosin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0gdi-1900000000-8852c50b77efa26438d0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.0255 0.7 16
  55.0218 0.6 14
  57.0377 1.4 33
  65.018 1.7 40
  67.0327 2.7 64
  69.0367 0.6 14
  70.0449 0.8 18
  70.9854 2.1 49
  71.0149 1.5 35
  71.9946 1.2 28
  73.0311 0.4 9
  79.0302 0.8 18
  85.0323 1 23
  92.0258 9.3 220
  94.0405 2.2 52
  97.9941 2.3 54
  98.0103 0.6 14
  99.0012 3.5 83
  106.04 5.6 132
  107.0482 1.8 42
  113.0152 0.6 14
  119.0354 42.1 999
  119.0746 0.5 11
  120.044 0.7 16
  121.0502 3.4 80
  125.0047 22 522
  126.0122 17.1 405
  133.0511 3.7 87
  134.0593 12.1 287
  140.0292 2.2 52
  152.0155 38.3 908
  167.0394 31 735
//