ACCESSION: MSBNK-BGC_Munich-RP010902
RECORD_TITLE: Adenosine; LC-ESI-QTOF; MS2; CE: 20; 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$LINK: CHEMSPIDER 54923
CH$LINK: COMPTOX DTXSID1022558

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$CHROMATOGRAPHY: RETENTION_TIME 0.724 min
AC$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$SPLASH: splash10-000i-0910000000-88394a5b7069588534a2
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.033 860 9
  61.028 236 2
  69.033 650 6
  71.0122 392 4
  73.0275 1296 13
  77.023 130 1
  85.0279 1436 15
  87.0433 218 2
  94.0406 96 1
  97.0282 578 6
  103.0385 316 3
  115.0393 670 7
  119.0361 216 2
  133.0492 454 4
  134.0539 138 1
  136.0618 93618 999
  137.0646 5942 63
  188.071 100 1
  268.1041 19826 211
  270.1065 172 1
//