MassBank Record: BML00409

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Cyclocytidine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00409
RECORD_TITLE: Cyclocytidine; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-004i-0900000000-cd90890bcff1ee922d5a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  105.0428 184 8
  107.0606 1583 69
  108.045 355 15
  110.0227 427 19
  112.0497 1551 67
  117.0439 240 10
  119.059 466 20
  122.07 272 12
  123.0572 221 10
  132.0551 150 7
  133.0388 490 21
  133.0592 235 10
  135.0548 4396 191
  135.0928 132 6
  145.0322 124 5
  147.0581 328 14
  149.057 976 42
  150.0655 2032 88
  151.0491 198 9
  160.0493 520 23
  161.0303 433 19
  161.0542 211 9
  162.0659 1994 87
  162.0997 157 7
  178.0606 22993 999
  178.0995 430 19
  178.1247 417 18
  178.1457 263 11
  178.1831 664 29
  178.2326 180 8
  178.3316 116 5
  190.0561 292 13
  208.0614 231 10
  226.0825 1239 54
//