MassBank Record: RP031202



 2`-O-Methyladenosine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //