ACCESSION: MSBNK-BGC_Munich-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
//