MassBank Record: RP032203



 5-Methylcytidine; 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: RP032203
RECORD_TITLE: 5-Methylcytidine; 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 322

CH$NAME: 5-Methylcytidine CH$NAME: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H15N3O5 CH$EXACT_MASS: 257.1012 CH$SMILES: Cc1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O CH$IUPAC: InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1 CH$LINK: CAS 2140-61-6 CH$LINK: CHEBI 20607 CH$LINK: PUBCHEM CID:92918 CH$LINK: INCHIKEY ZAYHVCMSTBRABG-JXOAFFINSA-N CH$LINK: CHEMSPIDER 83877
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$CHROMATOGRAPHY: RETENTION_TIME 0.657 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 126.0663 MS$FOCUSED_ION: PRECURSOR_M/Z 258.1084 MS$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$SPLASH: splash10-004i-4900000000-43709d9f0ecb23a8da1a PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 56.997 70 1 57.0324 1228 18 59.0491 112 1 61.0279 608 9 63.0433 110 1 69.0326 1734 25 71.012 1326 19 71.023 1390 20 73.0275 1088 16 81.0441 6574 98 82.0284 2230 33 83.0599 31746 475 84.044 138 2 85.0277 1084 16 87.0427 126 1 97.0282 212 3 108.0556 9910 148 109.0395 17428 261 110.0424 648 9 112.0513 88 1 113.0922 74 1 126.0664 66668 999 127.0694 3176 47 //