ACCESSION: MSBNK-Keio_Univ-KO008940
RECORD_TITLE: 2'-Deoxycytidine; LC-ESI-IT; MS2; m/z: 228; [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 D055

CH$NAME: 2'-Deoxycytidine
CH$NAME: Deoxycytidine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₃N₃O₄
CH$EXACT_MASS: 227.09061
CH$SMILES: OC[C@@H](O1)[C@@H](O)C[C@@H]1N(C=2)C(=O)N=C(N)C2
CH$IUPAC: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
CH$LINK: CAS 951-77-9
CH$LINK: CHEBI 15698
CH$LINK: CHEMPDB DCZ
CH$LINK: KEGG C00881
CH$LINK: PUBCHEM 4137
CH$LINK: INCHIKEY CKTSBUTUHBMZGZ-SHYZEUOFSA-N
CH$LINK: COMPTOX DTXSID70883620

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 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-05258818a022f0a66a09
PK$ANNOTATION: m/z struct. num formula mass
  112.1 0 1 C4H6N3O 112.05109
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  67.1 17.88 1
  68.2 13.41 1
  69.1 31.03 1
  71.3 22.16 1
  74.2 11.25 1
  81.2 5.28 1
  83.2 14.44 1
  84.0 21.34 1
  85.2 6.41 1
  91.2 3.00 1
  93.2 2.53 1
  94.1 14.22 1
  95.0 153.85 3
  96.1 11.75 1
  97.0 34.78 1
  99.1 3.94 1
  100.1 3.94 1
  102.2 10.66 1
  105.1 2.25 1
  107.1 23.34 1
  108.1 5.72 1
  109.1 10.63 1
  109.9 21.88 1
  111.2 40.85 1
  112.1 59768.80 999
  112.9 50.63 1
  116.2 31.91 1
  117.1 27.97 1
  119.0 13.63 1
  121.1 12.69 1
  123.1 30.75 1
  125.9 9.47 1
  127.0 18.44 1
  129.0 31.25 1
  130.1 10.19 1
  133.0 20.19 1
  136.1 11.19 1
  147.1 49.66 1
  149.1 2.03 1
  151.1 74.85 1
  152.1 18.28 1
  155.1 2.25 1
  157.0 3.66 1
  158.1 9.22 1
  163.1 2.53 1
  165.1 20.97 1
  166.2 6.25 1
  169.9 20.69 1
  170.9 10.56 1
  172.0 38.10 1
  175.1 246.89 4
  178.1 9.84 1
  182.0 46.35 1
  184.1 8.31 1
  185.1 22.94 1
  186.1 16.13 1
  187.2 3.13 1
  192.1 36.22 1
  193.2 353.05 6
  196.1 3.31 1
  198.0 37.31 1
  199.0 19.75 1
  200.2 7.94 1
  209.1 6.19 1
  210.2 244.20 4
  211.1 181.07 3
  228.2 454.96 8
  229.1 46.91 1
  230.0 24.16 1
  231.1 47.22 1
  234.9 15.22 1
  245.4 7.00 1
  252.0 11.28 1
  265.1 2.72 1
//