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MassBank Record: MSBNK-BGC_Munich-RP031803

2`-O-Methylguanosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+

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

ACCESSION: MSBNK-BGC_Munich-RP031803
RECORD_TITLE: 2`-O-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.928 min
AC$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$SPLASH: splash10-0udi-2900000000-08d82cb679e5d0723f58
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  54.0552 74 3
  55.0166 220 11
  55.0286 94 5
  57.0324 372 20
  59.0481 314 16
  61.0279 366 19
  69.0328 3078 166
  71.0123 156 8
  71.0488 218 11
  73.0273 92 4
  73.0635 276 14
  74.015 44 2
  74.1091 116 6
  75.0435 490 26
  80.0239 114 6
  82.0414 136 7
  85.0271 140 7
  87.0439 282 15
  89.1195 40 2
  92.057 40 2
  93.0643 60 3
  97.0282 140 7
  99.0426 156 8
  101.0586 150 8
  104.094 44 2
  107.0337 78 4
  109.0507 242 13
  110.0341 1210 65
  110.0463 86 4
  111.0195 54 2
  111.111 64 3
  112.0755 38 2
  112.1251 48 2
  113.0206 76 4
  115.0389 96 5
  119.9992 40 2
  128.0439 218 11
  128.0502 174 9
  132.0854 156 8
  135.0294 1284 69
  136.0297 50 2
  136.1293 104 5
  137.0841 102 5
  139.0529 40 2
  147.9803 80 4
  149.1005 46 2
  152.056 18516 999
  153.0396 3842 207
  153.0581 1340 72
  154.0426 194 10
  154.0627 48 2
  181.0729 44 2
//

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