MassBank Record: BML00437

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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: BML00437
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 0.049

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
//