MassBank Record: BML00395



 Cyclocytidine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML00395
RECORD_TITLE: Cyclocytidine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, 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 //