ACCESSION: MSBNK-Keio_Univ-KO002605
RECORD_TITLE: Cytosine arabinoside; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C119

CH$NAME: Cytosine arabinoside
CH$NAME: Cytosine-1-beta-D-arabinofuranoside
CH$NAME: Cytarabine
CH$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: KEGG C02961
CH$LINK: NIKKAJI J2.958K
CH$LINK: PUBCHEM SID:5877
CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-CCXZUQQUSA-N
CH$LINK: COMPTOX DTXSID3022877

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 244
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-1900000000-54269291900f80d353c3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  41.000 44554.5 1
  43.200 188119.0 3
  45.100 133663.5 2
  55.200 584159.0 8
  57.300 500000.5 7
  59.100 84158.5 1
  61.200 123762.5 2
  67.100 118812.0 2
  67.900 64356.5 1
  68.900 2242576.5 32
  70.300 118812.0 2
  71.100 282178.5 4
  72.900 277228.0 4
  73.500 14851.5 1
  74.700 24752.5 1
  77.000 59406.0 1
  78.900 222772.5 3
  80.800 64356.5 1
  83.300 198020.0 3
  84.900 351485.5 5
  87.000 34653.5 1
  88.100 133663.5 2
  91.400 79208.0 1
  93.100 297030.0 4
  94.100 1400991.5 20
  95.100 5633669.0 80
  97.000 351485.5 5
  105.000 103960.5 1
  106.300 138614.0 2
  106.900 217822.0 3
  109.000 59406.0 1
  109.500 79208.0 1
  111.400 153465.5 2
  112.200 69920862.0 999
  118.900 34653.5 1
  130.800 123762.5 2
  135.100 247525.0 4
  141.800 29703.0 1
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  153.100 163366.5 2
  159.300 262376.5 4
  168.900 24752.5 1
  174.100 361386.5 5
//