ACCESSION: MSBNK-Keio_Univ-KO003043
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 256
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01pc-3900000000-81b422bf6764161bcb0f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.000 39604.0 68
  77.400 49505.0 85
  82.500 49505.0 85
  83.300 14851.5 25
  91.000 351485.5 601
  94.000 49505.0 85
  106.200 14851.5 25
  110.400 297030.0 508
  118.800 24752.5 42
  122.900 19802.0 34
  124.800 44554.5 76
  128.400 14851.5 25
  135.100 584159.0 999
  142.300 128713.0 220
  149.000 54455.5 93
  152.000 138614.0 237
  153.200 64356.5 110
  163.000 14851.5 25
//