MassBank Record: BML01015

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Cytidine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01015
RECORD_TITLE: Cytidine; LC-ESI-QTOF; MS2; CE 20 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$NAME: Cytidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H13N3O5
CH$EXACT_MASS: 243.085521
CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)
CH$LINK: CAS 65-46-3
CH$LINK: CHEMSPIDER 576
CH$LINK: PUBCHEM CID:596
CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 112
MS$FOCUSED_ION: PRECURSOR_M/Z 244.0928
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-6f308d61cfa057c4e5a0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  112.0504 23947 999
  112.0806 740 31
  112.099 425 18
  112.1236 201 8
  112.1483 392 16
  112.1824 37 2
  112.1986 42 2
  112.2301 32 1
  112.2663 30 1
  112.2959 21 1
  112.3289 60 3
  112.3412 39 2
  112.356 20 1
  112.3706 28 1
  112.3861 40 2
  112.3975 26 1
  112.4137 65 3
  112.4427 56 2
  112.4607 43 2
  112.4822 29 1
  112.5 34 1
  112.5274 31 1
  112.5431 21 1
  112.5576 29 1
  112.5805 35 1
  112.6108 21 1
  112.6753 31 1
  112.6851 37 2
  112.7225 30 1
  112.7443 22 1
  112.8412 33 1
  112.9954 21 1
  113.0534 42 2
  113.1043 30 1
  115.0393 36 2
//