ACCESSION: MSBNK-BAFG-CSL2311107738
RECORD_TITLE: 2-Dimethylaminoguanosine; 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$NAME: 2-Dimethylaminoguanosine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₇N₅O₅
CH$EXACT_MASS: 311.123
CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1
CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1
CH$LINK: CAS 2140-67-2
CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-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 4.565 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 312.1302
MS$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$SPLASH: splash10-08ni-5900000000-8f3a21df195e9402b7dc
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0344 2.2 372
  71.0174 0.5 84
  71.0627 2.9 491
  80.0254 1.1 186
  82.0415 2.1 355
  93.0076 0.6 101
  93.0339 0.5 84
  107.0334 0.9 152
  108.043 0.9 152
  110.0349 5.9 999
  119.0371 0.6 101
  120.0177 0.5 84
  122.0604 1.9 321
  135.0287 4.9 829
  136.0389 0.5 84
  137.0817 0.4 67
  147.0556 0.7 118
  163.0626 0.6 101
//