ACCESSION: MSBNK-Washington_State_Univ-BML01784
RECORD_TITLE: 5-Methylcytidine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053

CH$NAME: 5-Methylcytidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₅N₃O₅
CH$EXACT_MASS: 257.101171
CH$SMILES: CC1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
CH$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)
CH$LINK: CAS 2140-61-6
CH$LINK: CHEMSPIDER 230562
CH$LINK: PUBCHEM CID:262543
CH$LINK: INCHIKEY ZAYHVCMSTBRABG-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.390
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 256
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0939
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ab9-0960000000-5596fd61aa6bf1bef928
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  119.0343 30 47
  122.0688 31 49
  123.0558 348 548
  124.0507 375 591
  166.0621 269 424
  184.5549 28 44
  196.0754 39 61
  219.8546 27 43
  255.2199 57 90
  255.238 104 164
  256.0919 634 999
//