MassBank Record: KO004271

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Zalcitabine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: KO004271
RECORD_TITLE: Zalcitabine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID Z001

CH$NAME: Zalcitabine CH$NAME: 2',3'-Dideoxycytidine CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H13N3O3 CH$EXACT_MASS: 211.09569 CH$SMILES: OCC(C2)OC(C2)N(C=1)C(=O)N=C(N)C1 CH$IUPAC: InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 CH$LINK: CAS 7481-89-2 CH$LINK: KEGG C07207 CH$LINK: NIKKAJI J277.119E CH$LINK: PUBCHEM SID:9416 CH$LINK: INCHIKEY WREGKURFCTUGRC-POYBYMJQSA-N CH$LINK: COMPTOX DTXSID0023747
AC$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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 212 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0910000000-95a2a7845a54a61d7c15 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 50.200 64356.5 1 56.900 14851.5 1 68.000 465347.0 1 69.200 14851.5 1 72.600 29703.0 1 81.000 54455.5 1 82.800 94059.5 1 85.900 69307.0 1 91.000 34653.5 1 94.900 400990.5 1 100.000 143564.5 1 100.900 2292081.5 5 104.700 19802.0 1 105.800 19802.0 1 107.000 54455.5 1 107.800 34653.5 1 108.900 24752.5 1 112.100 503876741.5 999 113.000 242574.5 1 121.000 316832.0 1 122.400 168317.0 1 125.000 19802.0 1 129.000 24752.5 1 132.900 39604.0 1 134.800 89109.0 1 137.000 29703.0 1 138.200 39604.0 1 138.800 34653.5 1 148.200 366337.0 1 149.500 24752.5 1 151.100 24752.5 1 152.000 178218.0 1 152.900 44554.5 1 163.300 698020.5 1 176.200 74257.5 1 177.400 3534657.0 7 178.800 19802.0 1 180.200 168317.0 1 194.100 69307.0 1 195.400 4232677.5 8 212.300 77906018.5 154 //