ACCESSION: MSBNK-BAFG-CSL2311096243
RECORD_TITLE: 6-Methylthioinosin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01b9-9000000000-2397a766fe13bcc0f5dd
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  54.0255 0.4 88
  55.975 0.4 88
  65.0176 4.5 999
  66.0254 0.8 177
  67.0317 0.6 133
  69.977 0.9 199
  70.9864 4.3 954
  71.0134 0.6 133
  77.0143 0.5 111
  81.0344 0.5 111
  82.9839 2 444
  92.0246 0.9 199
  97.9939 1 222
//