ACCESSION: MSBNK-BAFG-CSL23111010521
RECORD_TITLE: 2`-Deoxyinosine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-029i-5900000000-1dd291ea3571f6e8f08c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  45.0406 0.1 38
  55.0364 0.6 230
  55.0476 0.3 115
  65.0282 0.1 38
  67.0408 0.3 115
  69.0421 0.2 76
  71.0546 0.1 38
  73.0343 0.2 76
  82.044 0.7 268
  92.0278 0.4 153
  94.0461 0.8 307
  99.0447 0.1 38
  110.0387 1.9 730
  119.0365 2.2 845
  120.0195 0.3 115
  137.0499 2.6 999
//
