ACCESSION: MSBNK-Keio_Univ-KO000521
RECORD_TITLE: Cytosine arabinoside; LC-ESI-QQ; MS2; CE:20 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: 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: 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 242
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0900000000-4b5b14f0a5467db173b6
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  42.200 311881.5 17
  67.200 29703.0 2
  70.700 14851.5 1
  81.100 410891.5 22
  82.200 29703.0 2
  85.000 49505.0 3
  91.000 336634.0 18
  93.700 14851.5 1
  96.000 9901.0 1
  99.300 44554.5 2
  100.800 59406.0 3
  107.900 24752.5 1
  109.200 18311899.5 999
  110.100 3242577.5 177
  111.300 24752.5 1
  119.200 34653.5 2
  121.900 24752.5 1
  126.200 34653.5 2
  139.200 19802.0 1
  151.800 564357.0 31
  161.500 29703.0 2
  163.700 19802.0 1
  181.900 29703.0 2
  198.300 34653.5 2
  199.300 178218.0 10
  209.400 44554.5 2
  210.300 89109.0 5
  242.100 2034655.5 111
//