ACCESSION: MSBNK-BAFG-CSL2311109119
RECORD_TITLE: Xanthosine; LC-ESI-QTOF; MS2; 40 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$NAME: Xanthosine
CH$COMPOUND_CLASS: Natural_product
CH$FORMULA: C₁₀H₁₂N₄O₆
CH$EXACT_MASS: 284.0757
CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)
CH$LINK: CAS 146-80-5
CH$LINK: INCHIKEY UBORTCNDUKBEOP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.346 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 285.083
MS$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$SPLASH: splash10-0f79-3900000000-e07b2828ff252577bbb7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0289 0.9 102
  57.0418 1.4 158
  69.0409 1.2 136
  71.0209 0.8 90
  73.0349 1.1 124
  85.0317 1.2 136
  97.0312 0.6 68
  108.0235 0.5 56
  110.0359 2.4 272
  115.0422 0.4 45
  133.0557 0.8 90
  135.0326 0.4 45
  136.0141 8.1 919
  153.0414 8.8 999
//