ACCESSION: MSBNK-BGC_Munich-RP031813
RECORD_TITLE: 2-O-Methylguanosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 318

CH$NAME: 2-O-Methylguanosine
CH$NAME: 2`-O-Methylguanosine
CH$NAME: 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purin-6-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₅N₅O₅
CH$EXACT_MASS: 297.1073
CH$SMILES: CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2nc([nH]c3=O)N)CO)O
CH$IUPAC: InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 2140-71-8
CH$LINK: CHEBI 19229
CH$LINK: INCHIKEY OVYNGSFVYRPRCG-KQYNXXCUSA-N
CH$LINK: CHEMSPIDER 164190
CH$LINK: COMPTOX DTXSID80175669
CH$LINK: PUBCHEM CID:135406950

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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 0.902 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1005
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1
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$SPLASH: splash10-0ue9-1900000000-c4ac5506ec28a1bd8246
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0141 56 171
  80.0256 40 122
  82.041 44 134
  107.038 46 140
  108.0207 32 98
  125.0441 36 110
  133.0158 174 533
  150.043 326 999
  162.0418 50 153
  174.0435 36 110
//