MassBank Record: BML00395

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Cyclocytidine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML00395
RECORD_TITLE: Cyclocytidine; 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 0.048

CH$NAME: Cyclocytidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11N3O4
CH$EXACT_MASS: 225.074956
CH$SMILES: C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N
CH$IUPAC: InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2
CH$LINK: CAS 10212-25-6
CH$LINK: CHEMSPIDER 245688
CH$LINK: PUBCHEM CID:279063
CH$LINK: INCHIKEY BBDAGFIXKZCXAH-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 0.351
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 178
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0960000000-8bc0b1b4ffd06646e117
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  107.0593 191 20
  108.0424 69 7
  109.0411 80 8
  112.0511 111 12
  117.0438 116 12
  119.0568 100 11
  120.0507 73 8
  135.0559 340 36
  149.0589 70 7
  150.0669 203 21
  151.0528 71 7
  161.0317 71 7
  162.0676 191 20
  162.6615 48 5
  173.0312 82 9
  178.0609 9487 999
  178.1045 288 30
  178.1616 78 8
  178.1838 254 27
  178.295 57 6
  178.4026 62 7
  178.4404 77 8
  178.4916 59 6
  208.0718 114 12
  226.0813 9194 968
//