ACCESSION: MSBNK-BAFG-CSL2311107745
RECORD_TITLE: 2-Dimethylaminoguanosine; 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$NAME: 2-Dimethylaminoguanosine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 4.565 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$SPLASH: splash10-03ei-1900000000-231eecd60535ddebeca3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0348 1.6 84
  71.0635 4.6 243
  82.0427 3.5 185
  83.0268 0.4 21
  107.0364 1 52
  108.0428 0.7 37
  110.0349 18.9 999
  110.0663 0.6 31
  119.0342 0.6 31
  122.0593 3.3 174
  135.0295 13.6 718
  136.0367 1.3 68
  137.0447 0.7 37
  137.0817 2.9 153
  147.0539 2.2 116
  148.0383 0.8 42
  162.0762 1.6 84
  163.0605 1.5 79
  165.0653 1.2 63
  178.0759 0.5 26
  180.087 8.5 449
//