ACCESSION: MSBNK-Keio_Univ-KO000940
RECORD_TITLE: Ganciclovir; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000j-9610000000-c3053bd735d9f92930bf
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  35.100 59406.0 2
  45.900 9901.0 1
  59.000 94059.5 4
  70.900 1945546.5 81
  72.100 64356.5 3
  72.900 9901.0 1
  82.800 9901.0 1
  88.200 23886162.5 999
  88.700 430693.5 18
  92.500 103960.5 4
  93.000 84158.5 4
  99.100 366337.0 15
  101.200 341584.5 14
  107.200 69307.0 3
  108.000 128713.0 5
  116.200 668317.5 28
  118.900 207921.0 9
  126.000 49505.0 2
  129.000 410891.5 17
  132.700 202970.5 8
  134.700 49505.0 2
  144.300 29703.0 1
  145.700 1301981.5 54
  146.200 15623778.0 653
  148.300 14851.5 1
  150.200 1316833.0 55
  162.100 386139.0 16
  164.400 14851.5 1
  185.800 39604.0 2
  218.400 4079212.0 171
  254.300 158416.0 7
//