MassBank Record: RP031902



 N2-Methylguanosine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP031902
RECORD_TITLE: N2-Methylguanosine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 319

CH$NAME: N2-Methylguanosine CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-3H-purin-6-one CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C11H15N5O5 CH$EXACT_MASS: 297.1073 CH$SMILES: CNc1[nH]c(=O)c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O CH$IUPAC: InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 2140-77-4 CH$LINK: CHEBI 19702 CH$LINK: PUBCHEM CID:3035422 CH$LINK: INCHIKEY SLEHROROQDYRAW-KQYNXXCUSA-N CH$LINK: CHEMSPIDER 2299669
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.941 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.1148 MS$FOCUSED_ION: PRECURSOR_M/Z 298.1146 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-014i-0900000000-212ad2d670d20545a135 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 69.0699 46 11 73.0285 50 12 91.1125 38 9 96.0559 46 11 99.1 106 25 110.0336 60 14 115.096 64 15 117.0078 60 14 132.0269 52 12 149.044 252 61 161.064 40 9 165.0641 52 12 166.0711 4092 999 167.0748 126 30 169.0524 42 10 186.0527 54 13 //