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MassBank Record: KO000612

2'-Deoxycytidine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000612
RECORD_TITLE: 2'-Deoxycytidine; 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 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 40 V

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

PK$SPLASH: splash10-0006-9100000000-acbd1d7557be6d716a19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.900 1252476.5 437
  49.900 34653.5 12
  58.600 34653.5 12
  65.600 133663.5 47
  66.100 1257427.0 439
  67.200 49505.0 17
  90.100 49505.0 17
  93.200 2861389.0 999
  104.000 54455.5 19
  104.700 49505.0 17
  105.400 19802.0 7
  106.100 24752.5 9
  109.900 54455.5 19
  128.200 44554.5 16
  130.900 29703.0 10
  131.900 490099.5 171
  132.700 74257.5 26
  134.900 69307.0 24
  144.200 14851.5 5
  161.200 29703.0 10
  175.100 297030.0 104
//

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