ACCESSION: MSBNK-BGC_Munich-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$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N
CH$LINK: CHEMSPIDER 83878
CH$LINK: COMPTOX DTXSID90943957
CH$LINK: PUBCHEM CID:135501639

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
//