ACCESSION: MSBNK-BGC_Munich-RP031202
RECORD_TITLE: 2`-O-Methyladenosine; 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 312

CH$NAME: 2`-O-Methyladenosine
CH$NAME: (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₅N₅O₄
CH$EXACT_MASS: 281.1124
CH$SMILES: CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
CH$IUPAC: InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
CH$LINK: CAS 2140-79-6
CH$LINK: CHEBI 69426
CH$LINK: PUBCHEM CID:102213
CH$LINK: INCHIKEY FPUGCISOLXNPPC-IOSLPCCCSA-N
CH$LINK: CHEMSPIDER 92344
CH$LINK: COMPTOX DTXSID50175671

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$CHROMATOGRAPHY: RETENTION_TIME 0.778 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 282.1194
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1197
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$SPLASH: splash10-000i-2910000000-cef4fe2680026134f3bd
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  54.1026 40 1
  55.0166 100 4
  57.033 126 5
  58.9999 66 2
  59.0483 716 30
  61.027 222 9
  64.0055 74 3
  69.0328 2262 95
  71.0122 74 3
  71.0487 208 8
  73.0271 72 3
  73.0635 124 5
  75.0435 238 9
  76.0501 50 2
  79.1118 52 2
  81.9899 46 1
  85.0279 268 11
  87.0436 1064 44
  89.0595 136 5
  92.1305 70 2
  94.0649 44 1
  97.001 36 1
  97.0287 400 16
  98.0329 62 2
  101.0594 1586 66
  105.101 68 2
  107.0455 82 3
  107.9992 68 2
  111.0446 86 3
  112.0033 44 1
  112.0164 82 3
  115.0379 372 15
  115.1232 44 1
  116.0488 80 3
  117.0529 46 1
  125.011 78 3
  125.0195 44 1
  125.1144 96 4
  126.0526 46 1
  129.0538 204 8
  134.1245 80 3
  136.0614 23780 999
  137.0645 1540 64
  138.0688 50 2
  147.0654 244 10
  149.0256 94 3
  178.0727 40 1
  189.9765 38 1
  192.0876 100 4
  210.0081 40 1
  217.0575 40 1
  218.029 50 2
  240.9974 58 2
  247.0608 74 3
  251.9901 40 1
  280.1061 36 1
  282.1199 4586 192
  284.1223 72 3
//