ACCESSION: MSBNK-BGC_Munich-RP031903
RECORD_TITLE: N2-Methylguanosine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.941 min
AC$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$SPLASH: splash10-014i-0900000000-02d5ec80e252f04ef930
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0334 46 30
  69.032 50 32
  71.0113 98 64
  85.0282 64 41
  93.07 38 24
  110.0335 76 49
  112.9873 62 40
  132.0262 38 24
  149.0458 300 196
  166.0718 1524 999
  167.0565 862 565
  167.0878 54 35
  168.0587 52 34
  205.0706 50 32
//