ACCESSION: MSBNK-BAFG-CSL23111010532
RECORD_TITLE: 2`-Deoxyinosine; LC-ESI-QTOF; MS2; 100 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$NAME: 2`-Deoxyinosine
CH$COMPOUND_CLASS: Natural_product
CH$FORMULA: C₁₀H₁₂N₄O₄
CH$EXACT_MASS: 252.0859
CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O
CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)
CH$LINK: CAS 890-38-0
CH$LINK: INCHIKEY VGONTNSXDCQUGY-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 4.181 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 253.0931
MS$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$SPLASH: splash10-0900-9100000000-4dfc69fb21d7b54c1c39
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  43.0387 0.1 199
  45.0446 0.1 199
  55.0361 0.4 799
  55.0428 0.1 199
  55.0494 0.1 199
  55.0567 0.1 199
  60.9889 0.1 199
  60.9949 0.5 999
  65.0192 0.2 399
  67.0368 0.1 199
  69.0482 0.1 199
  77.0216 0.1 199
  82.047 0.3 599
  92.0276 0.2 399
  94.0437 0.1 199
  110.0388 0.2 399
  119.0353 0.2 399
//