ACCESSION: MSBNK-BGC_Munich-RP031703
RECORD_TITLE: Guanosine; 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 317

CH$NAME: Guanosine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₃N₅O₅
CH$EXACT_MASS: 283.091669
CH$SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N
CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
CH$LINK: CAS 118-00-3
CH$LINK: CHEBI 16750
CH$LINK: CHEMSPIDER 6544
CH$LINK: COMPTOX DTXSID00893055
CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UUOKFMHZSA-N
CH$LINK: KAPPAVIEW KPC00589
CH$LINK: KEGG C00387
CH$LINK: KNAPSACK C00019679
CH$LINK: NIKKAJI J10.076E
CH$LINK: PUBCHEM CID:135398635

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$CHROMATOGRAPHY: RETENTION_TIME 0.712 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 152.0561
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0989
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$SPLASH: splash10-0udi-0900000000-a66e0179e4008e486918
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  54.1153 62 1
  55.017 342 6
  57.0321 898 16
  59.0473 90 1
  61.0273 478 8
  65.0133 66 1
  68.0134 66 1
  69.0326 1192 21
  71.0124 1092 19
  73.0277 804 14
  74.1047 96 1
  77.0956 86 1
  80.0243 144 2
  82.04 362 6
  82.0631 62 1
  82.9972 64 1
  84.0525 86 1
  85.0277 790 14
  86.0354 56 1
  93.0088 100 1
  95.0357 66 1
  97.0269 148 2
  97.0495 64 1
  101.0137 58 1
  107.0355 214 3
  109.0502 792 14
  110.0347 6194 111
  112.0846 60 1
  117.0864 60 1
  119.08 82 1
  120.0617 56 1
  122.114 66 1
  126.0748 68 1
  127.0101 78 1
  128.0454 414 7
  128.093 96 1
  134.0453 294 5
  135.0301 4868 87
  136.0148 108 1
  136.0335 438 7
  139.107 80 1
  140.0126 96 1
  140.0306 88 1
  146.069 58 1
  149.0217 66 1
  152.0562 55502 999
  153.0401 7286 131
  154.025 100 1
  154.0586 110 1
  155.0372 56 1
  171.054 76 1
//