MassBank Record: BML00437



 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: BML00437
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 0.049

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 NEGATIVE 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 0.361 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 110 MS$FOCUSED_ION: PRECURSOR_M/Z 224.0677 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03l3-0910000000-efd500bc614393747f4c PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 109.0402 42 83 110.0374 505 999 110.0643 28 55 121.0383 102 202 122.0244 26 51 125.1657 28 55 134.0379 238 471 141.0163 268 530 148.0551 129 255 151.0539 46 91 152.0458 40 79 162.9932 39 77 164.0447 38 75 164.8369 30 59 166.0657 27 53 181.0616 230 455 205.0895 22 44 206.0529 21 42 223.0235 88 174 223.8435 29 57 224.0673 85 168 //