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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)

ACCESSION: BML00423
RECORD_TITLE: Cyclocytidine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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
//

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