MassBank Record: MSBNK-Keio_Univ-KO000941
ACCESSION: MSBNK-Keio_Univ-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
//