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MassBank Record: MSBNK-BGC_Munich-RP031203

2`-O-Methyladenosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BGC_Munich-RP031203
RECORD_TITLE: 2`-O-Methyladenosine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.778 min
AC$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$SPLASH: splash10-000i-8900000000-2d48fa7336a6aa0dc5c9
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0389 56 3
  53.0946 46 2
  55.0166 448 24
  57.0322 1096 60
  59.0482 1208 67
  60.0201 130 7
  61.0276 648 36
  67.0168 50 2
  69.0326 8788 488
  71.0123 666 37
  71.0474 296 16
  73.028 440 24
  73.0649 570 31
  74.0347 80 4
  75.0433 1290 71
  83.0489 88 4
  85.0274 486 27
  87.0432 1112 61
  89.0596 182 10
  89.0942 60 3
  92.0244 104 5
  92.9973 46 2
  94.04 1210 67
  97.0282 658 36
  99.0423 36 2
  101.0598 696 38
  102.0319 54 3
  102.9895 36 2
  108.0578 56 3
  109.0495 196 10
  112.0035 44 2
  115.0369 50 2
  119.0343 1190 66
  120.0396 118 6
  127.0576 46 2
  129.0544 46 2
  131.9989 40 2
  136.0617 17974 999
  137.0451 388 21
  137.0647 1108 61
  149.0235 44 2
  149.0709 50 2
  178.0667 72 4
  192.0865 38 2
//

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