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MassBank Record: KO000613

2'-Deoxycytidine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000613
RECORD_TITLE: 2'-Deoxycytidine; 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 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: NIKKAJI J14.406A
CH$LINK: PUBCHEM SID:4137
CH$LINK: INCHIKEY CKTSBUTUHBMZGZ-SHYZEUOFSA-N
CH$LINK: COMPTOX DTXSID70883620

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 226
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kf-9100000000-c8d290006792e43e5246
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.300 782179.0 570
  49.800 69307.0 50
  51.700 34653.5 25
  66.200 1371288.5 999
  67.000 74257.5 54
  78.600 24752.5 18
  90.600 24752.5 18
  93.100 801981.0 584
  103.800 29703.0 22
  105.000 29703.0 22
  106.100 54455.5 40
  131.700 212871.5 155
  161.200 39604.0 29
  175.100 64356.5 47
//

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