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MassBank Record: MSBNK-BGC_Munich-RP031802

2`-O-Methylguanosine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BGC_Munich-RP031802
RECORD_TITLE: 2`-O-Methylguanosine; LC-ESI-QTOF; MS2; CE: 20; 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 318

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.928 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 152.0562
MS$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$SPLASH: splash10-0udi-0900000000-f78be7a1b335beb20e97
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  50.0473 88 1
  57.0319 112 2
  58.0989 80 1
  59.0491 90 1
  67.0385 68 1
  69.0325 392 7
  71.0485 144 2
  71.0853 90 1
  73.0281 66 1
  73.0389 62 1
  74.0029 74 1
  75.0437 100 1
  75.994 84 1
  76.1201 112 2
  78.0893 72 1
  85.0273 122 2
  87.0438 374 7
  87.0652 62 1
  88.0843 104 1
  94.0259 56 1
  96.0311 68 1
  97.0274 156 2
  97.098 62 1
  97.1323 60 1
  98.0931 56 1
  101.0594 318 6
  104.0563 114 2
  110.035 194 3
  112.0401 56 1
  113.0341 108 2
  115.0379 72 1
  121.0856 160 3
  130.0407 80 1
  131.1153 90 1
  138.1343 70 1
  139.1072 104 1
  147.0649 134 2
  148.0553 194 3
  148.086 58 1
  152.0562 52732 999
  153.0586 2644 50
  154.0604 150 2
//

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