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MassBank Record: BML01773

5-Methylcytidine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01773
RECORD_TITLE: 5-Methylcytidine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$SPLASH: splash10-056r-0900000000-5ff75edb253d83da8a9f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  100.9756 54 6
  101.9492 169 20
  101.9605 30 4
  107.0638 23 3
  108.0554 2482 292
  108.0853 88 10
  108.1034 21 2
  108.1496 22 3
  109.0397 3694 435
  109.0702 125 15
  109.0889 48 6
  109.1357 32 4
  110.0444 24 3
  126.0661 8477 999
  126.0983 279 33
  126.1483 26 3
  126.17 84 10
  126.2706 22 3
  126.3752 29 3
  126.4047 23 3
  126.4306 32 4
  126.6199 25 3
//

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