ACCESSION: MSBNK-Keio_Univ-KO003042
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-0udu-2900000000-fd85740333fbb29714c8
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  44.200 24752.5 25
  57.100 94059.5 94
  70.100 49505.0 49
  72.900 64356.5 64
  74.600 9901.0 10
  81.200 29703.0 30
  86.800 29703.0 30
  90.900 559406.5 556
  93.200 54455.5 54
  94.100 49505.0 49
  96.900 24752.5 25
  98.400 14851.5 15
  104.900 89109.0 89
  107.600 54455.5 54
  109.000 89109.0 89
  110.300 381188.5 379
  117.900 24752.5 25
  119.100 123762.5 123
  120.600 29703.0 30
  125.000 193069.5 192
  126.300 19802.0 20
  133.900 34653.5 34
  135.200 945545.5 940
  142.300 321782.5 320
  148.800 29703.0 30
  152.200 1004951.5 999
  153.300 118812.0 118
  162.800 29703.0 30
  165.400 14851.5 15
//