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MassBank Record: KO008896

Cytosine arabinoside; LC-ESI-IT; MS2; m/z: 244; [M+H]+

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

ACCESSION: KO008896
RECORD_TITLE: Cytosine arabinoside; LC-ESI-IT; MS2; m/z: 244; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C119

CH$NAME: Cytosine arabinoside
CH$NAME: Cytarabine
CH$NAME: Cytosine-1-beta-D-arabinofuranoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H13N3O5
CH$EXACT_MASS: 243.08552
CH$SMILES: OCC(O1)C(O)C(O)C1N(C=2)C(=O)N=C(N)C2
CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1
CH$LINK: CAS 147-94-4
CH$LINK: CHEBI 28680
CH$LINK: KEGG C02961
CH$LINK: PUBCHEM 5877
CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-CCXZUQQUSA-N
CH$LINK: COMPTOX DTXSID3022877

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 244
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-9f3ae8e87da22e4e2e82
PK$ANNOTATION: m/z struct. num formula mass
  112.1 1 1 C4H6N3O 112.05109
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  69.2 2088.82 1
  94.1 1742.08 1
  95.1 10896.05 7
  100.1 119.60 1
  111.4 198.94 1
  112.1 1585922.57 999
  113.0 903.19 1
  113.8 588.56 1
  114.6 329.15 1
  115.8 255.42 1
  120.4 38.38 1
  123.7 90.05 1
  127.0 135.74 1
  129.4 384.81 1
  159.9 66.59 1
  183.0 512.88 1
  197.9 167.35 1
  200.9 129.18 1
  208.0 469.67 1
  210.9 556.46 1
  212.3 150.82 1
  213.9 47.67 1
  225.0 223.30 1
  226.2 564.44 1
  227.1 1152.52 1
  243.2 2419.57 2
  244.1 18060.41 11
  245.2 494.88 1
  289.1 73.84 1
//

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