ACCESSION: MSBNK-BAFG-CSL23111010529
RECORD_TITLE: 2`-Deoxyinosine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-066u-9200000000-fa2515a45613ccf963a8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  45.0442 0.1 142
  55.0369 0.7 999
  55.0434 0.1 142
  60.9928 0.1 142
  65.0189 0.3 428
  65.0282 0.1 142
  67.0365 0.2 285
  67.0428 0.1 142
  69.0421 0.1 142
  73.0298 0.2 285
  82.0429 0.4 570
  92.0283 0.6 856
  94.0412 0.1 142
  110.0368 0.3 428
  119.0331 0.1 142
  119.0416 0.4 570
//
