ACCESSION: MSBNK-BGC_Munich-RP031103
RECORD_TITLE: N2_N2-Dimethylguanosine; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-001i-0900000000-878a7679025e056b84a0
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  55.0996 54 1
  57.0326 180 4
  59.0483 44 1
  62.0002 66 1
  63.9797 72 1
  67.0741 48 1
  69.0328 134 3
  71.0121 222 5
  71.0366 78 1
  71.0945 58 1
  73.0289 132 3
  85.0289 84 1
  86.0809 112 2
  90.0095 46 1
  97.029 54 1
  110.0349 1780 42
  111.0395 120 2
  111.1218 68 1
  115.0411 66 1
  115.1191 58 1
  116.0912 52 1
  116.1034 68 1
  117.1224 84 1
  122.0592 70 1
  123.1132 50 1
  126.1107 62 1
  127.0926 114 2
  128.0458 178 4
  128.1039 52 1
  135.0296 158 3
  137.0816 356 8
  137.0923 60 1
  140.0539 64 1
  141.0295 46 1
  144.1382 100 2
  147.0532 86 2
  150.1035 44 1
  153.0401 540 12
  154.0236 46 1
  154.0486 88 2
  158.1413 44 1
  159.1018 44 1
  160.156 58 1
  161.0273 56 1
  161.0501 78 1
  161.0699 66 1
  162.0773 564 13
  163.0066 56 1
  163.0595 88 2
  163.0801 92 2
  165.0642 342 8
  166.0453 66 1
  168.1441 50 1
  173.1299 70 1
  177.11 84 1
  178.0558 64 1
  178.0721 112 2
  180.0874 42100 999
  181.0904 3030 71
  182.0929 112 2
//