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MassBank Record: KO000941

Ganciclovir; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000941
RECORD_TITLE: Ganciclovir; 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 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 40 V

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

PK$SPLASH: splash10-007a-9300000000-392c976e03c2a82984cc
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  35.000 44554.5 5
  44.100 698020.5 81
  59.100 252475.5 29
  69.400 9901.0 1
  70.900 5549510.5 645
  72.500 19802.0 2
  82.100 19802.0 2
  88.300 8599018.5 999
  88.700 178218.0 21
  92.100 188119.0 22
  92.600 64356.5 7
  98.200 158416.0 18
  99.000 1851487.0 215
  100.700 282178.5 33
  106.700 44554.5 5
  108.100 188119.0 22
  116.200 1044555.5 121
  118.900 282178.5 33
  119.800 34653.5 4
  125.800 54455.5 6
  127.900 39604.0 5
  128.900 287129.0 33
  133.000 544555.0 63
  142.000 9901.0 1
  144.900 24752.5 3
  146.100 4603965.0 535
  149.700 59406.0 7
  150.100 188119.0 22
  162.000 74257.5 9
  218.300 44554.5 5
//

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