ACCESSION: MSBNK-BAFG-CSL2311096236
RECORD_TITLE: 6-Methylthioinosin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-01di-9500000000-9d9f23e9bad0fd27fb73
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.037 0.5 51
  65.0171 5.6 576
  66.0245 0.8 82
  67.0334 2.2 226
  69.0376 0.6 61
  69.9774 0.7 72
  70.0435 1.2 123
  70.9864 6.2 638
  71.0147 1.5 154
  71.0282 0.5 51
  71.9927 0.9 92
  77.016 0.6 61
  81.0338 1.3 133
  82.9838 2 205
  92.026 7 720
  93.033 0.8 82
  94.0429 0.5 51
  97.994 6.4 659
  99.0015 1.1 113
  106.0398 1.2 123
  107.0477 0.7 72
  119.035 6.7 690
  125.0045 9.7 999
  126.0116 1.2 123
  134.06 0.4 41
  152.0168 3.8 391
  167.0384 0.5 51
//