MassBank Record: RP031103



 N2_N2-Dimethylguanosine; 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: RP031103
RECORD_TITLE: N2_N2-Dimethylguanosine; 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 311

CH$NAME: N2_N2-Dimethylguanosine CH$NAME: N,N-Dimethylguanosine CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C12H17N5O5 CH$EXACT_MASS: 311.1230 CH$SMILES: CN(C)c1[nH]c(=O)c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: CHEBI 19289 CH$LINK: PUBCHEM CID:92919 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N CH$LINK: CHEMSPIDER 83878
AC$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 1.604 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.1302 MS$FOCUSED_ION: PRECURSOR_M/Z 312.1302 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: splash10-001i-0900000000-878a7679025e056b84a0 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 55.0996 54 1 57.0326 180 4 59.0483 44 1 62.0002 66 1 63.9797 72 1 67.0741 48 1 69.0328 134 3 71.0121 222 5 71.0366 78 1 71.0945 58 1 73.0289 132 3 85.0289 84 1 86.0809 112 2 90.0095 46 1 97.029 54 1 110.0349 1780 42 111.0395 120 2 111.1218 68 1 115.0411 66 1 115.1191 58 1 116.0912 52 1 116.1034 68 1 117.1224 84 1 122.0592 70 1 123.1132 50 1 126.1107 62 1 127.0926 114 2 128.0458 178 4 128.1039 52 1 135.0296 158 3 137.0816 356 8 137.0923 60 1 140.0539 64 1 141.0295 46 1 144.1382 100 2 147.0532 86 2 150.1035 44 1 153.0401 540 12 154.0236 46 1 154.0486 88 2 158.1413 44 1 159.1018 44 1 160.156 58 1 161.0273 56 1 161.0501 78 1 161.0699 66 1 162.0773 564 13 163.0066 56 1 163.0595 88 2 163.0801 92 2 165.0642 342 8 166.0453 66 1 168.1441 50 1 173.1299 70 1 177.11 84 1 178.0558 64 1 178.0721 112 2 180.0874 42100 999 181.0904 3030 71 182.0929 112 2 //