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MassBank Record: KO000942

Ganciclovir; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000942
RECORD_TITLE: Ganciclovir; 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 G088

CH$NAME: Ganciclovir
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H13N5O4
CH$EXACT_MASS: 255.09675
CH$SMILES: OCC(CO)OCn(c2)c(N=1)c(n2)C(=O)NC(N)1
CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
CH$LINK: KEGG C07019
CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8041032

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$FOCUSED_ION: PRECURSOR_M/Z 254
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-9000000000-168468ed262e2df62267
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  35.100 143564.5 25
  41.900 84158.5 15
  44.100 1227724.0 218
  59.100 202970.5 36
  64.900 84158.5 15
  66.100 34653.5 6
  71.100 5633669.0 999
  72.000 252475.5 45
  73.000 24752.5 4
  77.900 34653.5 6
  79.800 14851.5 3
  88.200 2475250.0 439
  90.300 24752.5 4
  92.000 183168.5 32
  92.500 44554.5 8
  98.000 34653.5 6
  99.000 1405942.0 249
  107.900 128713.0 23
  114.100 34653.5 6
  116.100 188119.0 33
  119.000 79208.0 14
  126.000 14851.5 3
  133.000 287129.0 51
  146.300 336634.0 60
//

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