ACCESSION: MSBNK-Washington_State_Univ-BML01751
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 POSITIVE
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 0.389
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 126
MS$FOCUSED_ION: PRECURSOR_M/Z 258.1085
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-5d1031f9822162e4ce18
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  108.0565 179 6
  109.0392 270 8
  115.0359 42 1
  126.0659 32002 999
  126.0987 859 27
  126.1166 403 13
  126.1411 260 8
  126.1692 527 16
  126.2062 51 2
  126.2266 51 2
  126.2541 20 1
  126.3233 57 2
  126.3305 20 1
  126.3573 30 1
  126.3789 61 2
  126.4139 40 1
  126.4494 33 1
  126.4783 53 2
  126.5109 42 1
  126.534 23 1
  126.5475 28 1
  126.5631 55 2
  126.5928 34 1
  126.6079 29 1
  126.647 38 1
  126.6854 39 1
  126.7346 33 1
  126.748 31 1
  126.7792 25 1
  126.8086 24 1
  126.8672 53 2
  126.8777 26 1
  126.9707 26 1
  127.0633 45 1
  127.0792 29 1
  127.4562 23 1
  133.0514 45 1
  161.0126 26 1
  258.113 93 3
//