MassBank Record: RP031101



 N2_N2-Dimethylguanosine; 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: RP031101
RECORD_TITLE: N2_N2-Dimethylguanosine; 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 311

CH$NAME: N2_N2-Dimethylguanosine CH$NAME: N,N-Dimethylguanosine CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C12H17N5O5 CH$EXACT_MASS: 311.1230 CH$SMILES: CN(C)c1[nH]c(=O)c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O CH$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: CHEBI 19289 CH$LINK: PUBCHEM CID:92919 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N CH$LINK: CHEMSPIDER 83878
AC$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 1.604 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.1302 MS$FOCUSED_ION: PRECURSOR_M/Z 312.1302 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: splash10-01q9-0904000000-6b4f9484f5e9471b9109 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 72.1135 70 1 79.0612 78 1 83.0575 66 1 83.9849 58 1 83.9992 66 1 94.0846 60 1 107.1292 90 1 109.0003 84 1 111.1234 78 1 118.039 74 1 124.0459 66 1 131.1254 64 1 136.0488 72 1 142.0351 88 1 142.1461 64 1 145.058 86 1 145.1286 62 1 146.0204 70 1 146.0533 108 1 147.0448 60 1 148.0276 82 1 153.0507 68 1 154.0331 68 1 157.1075 58 1 158.0081 74 1 158.1417 86 1 159.012 60 1 162.012 68 1 169.0232 64 1 170.1135 76 1 175.0345 60 1 180.0875 57920 999 181.0905 3120 53 182.0139 74 1 182.0896 92 1 184.0917 64 1 194.9977 70 1 196.0163 88 1 198.0647 72 1 212.0529 76 1 212.0926 60 1 218.0058 110 1 221.0229 60 1 225.0999 78 1 225.9956 58 1 237.9753 66 1 248.1479 80 1 257.1216 134 2 299.12 76 1 301.0196 66 1 311.1208 124 2 312.1301 31340 540 314.1308 316 5 //