ACCESSION: MSBNK-Keio_Univ-KO002606
RECORD_TITLE: Cytosine arabinoside; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-03di-7900000000-ae3ff52581cbe6141064
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43.200 188119.0 10
  45.200 103960.5 6
  55.100 381188.5 20
  57.400 381188.5 20
  61.000 94059.5 5
  67.000 366337.0 20
  67.900 381188.5 20
  69.200 3341587.5 179
  70.200 103960.5 6
  71.000 371287.5 20
  72.900 138614.0 7
  76.900 69307.0 4
  79.000 118812.0 6
  80.900 59406.0 3
  83.500 49505.0 3
  85.100 108911.0 6
  91.300 148515.0 8
  94.200 2108913.0 113
  95.200 7599017.5 408
  96.800 89109.0 5
  102.100 19802.0 1
  110.300 74257.5 4
  111.600 311881.5 17
  112.200 18599028.5 999
  119.100 14851.5 1
  130.200 118812.0 6
  134.800 123762.5 7
  143.000 64356.5 3
  158.100 49505.0 3
  159.100 94059.5 5
//