ACCESSION: MSBNK-BGC_Munich-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: INCHIKEY SLEHROROQDYRAW-KQYNXXCUSA-N
CH$LINK: CHEMSPIDER 2299669
CH$LINK: COMPTOX DTXSID20943960
CH$LINK: PUBCHEM CID:135501934

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
//