MassBank Record: RP030703



 N6-Methyladenosine; 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: 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
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 //