MassBank Record: RP031901



 N2-Methylguanosine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP031901
RECORD_TITLE: N2-Methylguanosine; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$SPLASH: splash10-014i-0920000000-29f0d07563343eb75264 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 56.0253 74 22 111.0413 44 13 117.0554 106 31 122.0459 38 11 143.0491 70 21 145.9966 42 12 158.9896 60 18 166.0721 3318 999 167.0654 72 21 167.078 130 39 169.0917 40 12 222.0659 60 18 234.0736 82 24 288.0818 58 17 298.1135 816 245 300.1171 74 22 //