ACCESSION: MSBNK-BGC_Munich-RP030703
RECORD_TITLE: N6-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.023 min
AC$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$SPLASH: splash10-0udi-1900000000-cc47ec7949c04590315f
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  54.0089 64 1
  55.0164 300 5
  57.0323 646 11
  59.048 150 2
  61.0269 326 5
  64.1117 60 1
  64.1246 66 1
  68.9977 126 2
  69.032 1056 18
  71.0116 1146 20
  71.0227 118 2
  73.0275 760 13
  74.0723 62 1
  79.0285 146 2
  81.1258 76 1
  85.0276 650 11
  87.0059 56 1
  87.0417 64 1
  88.051 68 1
  92.0009 66 1
  94.0394 4196 75
  96.0557 478 8
  97.0275 330 5
  97.0611 58 1
  98.0317 142 2
  99.0792 56 1
  100.0231 66 1
  105.0323 106 1
  106.0403 198 3
  108.0434 100 1
  109.0373 80 1
  109.0495 178 3
  109.9997 62 1
  112.0509 294 5
  115.0356 64 1
  118.1217 56 1
  119.0368 116 2
  119.0561 132 2
  121.0508 226 4
  122.0931 66 1
  123.0666 380 6
  124.0698 150 2
  126.076 56 1
  128.0215 64 1
  129.0977 58 1
  133.05 386 6
  135.0536 286 5
  142.0046 56 1
  144.0845 88 1
  145.1095 60 1
  146.0053 78 1
  146.1 106 1
  146.9917 86 1
  148.0017 88 1
  148.0621 530 9
  149.0301 68 1
  150.0772 55852 999
  151.0803 3222 57
  153.0846 58 1
  192.0869 106 1
//