ACCESSION: MSBNK-BGC_Munich-RP030702
RECORD_TITLE: N6-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 307

CH$NAME: N6-Methyladenosine
CH$NAME: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₅N₅O₄
CH$EXACT_MASS: 281.1124
CH$SMILES: CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CH$IUPAC: InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1
CH$LINK: CAS 1867-73-8
CH$LINK: CHEBI 21891
CH$LINK: PUBCHEM CID:102175
CH$LINK: INCHIKEY VQAYFKKCNSOZKM-IOSLPCCCSA-N
CH$LINK: CHEMSPIDER 92307
CH$LINK: COMPTOX DTXSID6020858

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$CHROMATOGRAPHY: RETENTION_TIME 1.023 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 282.1198
MS$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$SPLASH: splash10-0udi-0910000000-cbbc840346a26da7f1dd
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0325 244 2
  61.0272 182 1
  70.9996 102 1
  73.0274 196 1
  76.0034 134 1
  85.0274 562 5
  87.0424 150 1
  106.9963 122 1
  125.0356 180 1
  144.0066 132 1
  148.0615 378 3
  149.1379 102 1
  150.0768 98130 999
  152.0811 180 1
  192.0886 142 1
  282.1195 12848 130
//