MassBank Record: BML00423



 Cyclocytidine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML00423
RECORD_TITLE: Cyclocytidine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev AC$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 0.351 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 107 MS$FOCUSED_ION: PRECURSOR_M/Z 226.0823 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-3174e1863f741a3601f8 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 104.0354 22 24 105.045 488 537 106.0291 45 50 106.051 109 120 107.0198 30 33 107.0266 50 55 107.0596 908 999 107.0901 38 42 108.0437 551 606 108.0665 20 22 109.0381 23 25 110.0268 128 141 111.0562 43 47 112.0493 457 503 117.0434 351 386 117.0566 28 31 118.023 41 45 118.0572 52 57 119.0416 34 37 119.0581 304 334 119.0767 31 34 120.0439 29 32 120.0513 99 109 121.0327 27 30 121.061 122 134 122.0347 77 85 122.0705 90 99 123.0511 103 113 133.0329 22 24 133.0447 112 123 133.0655 33 36 135.0163 61 67 135.0543 703 773 135.0848 35 39 136.053 48 53 148.048 65 72 149.0538 174 191 150.0648 158 174 151.051 89 98 159.0435 28 31 160.0498 92 101 161.0359 209 230 162.0668 301 331 178.0588 138 152 //