MassBank Record: RP010903



 Adenosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP010903
RECORD_TITLE: Adenosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 109

CH$NAME: Adenosine CH$NAME: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H13N5O4 CH$EXACT_MASS: 267.0968 CH$SMILES: NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1 CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 58-61-7 CH$LINK: CHEBI 16335 CH$LINK: KEGG C00212 CH$LINK: PUBCHEM CID:60961 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N CH$LINK: CHEMSPIDER 54923
AC$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 0.724 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 268.1036 MS$FOCUSED_ION: PRECURSOR_M/Z 268.104 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-3900000000-4963c553f1a450f976dc PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 48.0811 74 1 55.0174 996 17 55.0545 80 1 58.0412 112 1 59.0482 516 8 61.0279 1076 18 67.0288 722 12 68.118 62 1 69.0328 3660 62 71.0125 3770 64 73.028 2702 46 85.0285 2386 40 87.0441 110 1 92.024 386 6 94.0397 8208 140 97.0289 792 13 98.9956 60 1 109.0511 708 12 115.0392 108 1 119.0353 6336 108 120.0408 170 2 133.0477 122 2 136.0618 58302 999 137.0453 1412 24 138.0655 108 1 //