ACCESSION: MSBNK-BAFG-CSL23111010522
RECORD_TITLE: 2`-Deoxyinosine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-07wl-9500000000-3cb8f221131e49d87ffc
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.038 0.6 599
  55.0479 0.5 499
  60.9898 0.1 99
  65.0214 0.3 299
  67.0381 0.3 299
  73.0335 0.2 199
  82.0446 0.9 899
  83.0297 0.1 99
  83.0438 0.1 99
  92.0242 0.1 99
  92.0296 0.3 299
  92.0421 0.1 99
  94.039 0.2 199
  94.0467 0.6 599
  110.0385 1 999
  119.0365 0.9 899
  120.0198 0.1 99
  137.0457 0.8 799
//