MassBank Record: MSBNK-Keio_Univ-KO003040
ACCESSION: MSBNK-Keio_Univ-KO003040
RECORD_TITLE: Ganciclovir; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 256
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0920000000-16d50b83e7be32f4db70
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
57.000 24752.5 5
83.000 19802.0 4
87.200 74257.5 16
90.800 202970.5 44
94.900 49505.0 11
97.100 44554.5 10
99.200 29703.0 6
105.000 103960.5 23
109.300 44554.5 10
116.900 34653.5 8
119.000 524753.0 114
120.800 34653.5 8
123.000 44554.5 10
126.100 39604.0 9
131.200 9901.0 2
132.700 19802.0 4
142.100 519802.5 113
148.100 836634.5 182
151.100 19802.0 4
152.000 4603965.0 999
152.900 14851.5 3
163.100 198020.0 43
163.900 24752.5 5
167.100 148515.0 32
167.900 138614.0 30
168.400 29703.0 6
170.100 103960.5 23
175.100 39604.0 9
183.200 128713.0 28
195.200 143564.5 31
196.300 356436.0 77
198.500 301980.5 66
203.600 49505.0 11
206.300 54455.5 12
206.900 94059.5 20
220.100 74257.5 16
221.200 495050.0 107
238.100 435644.0 95
239.500 148515.0 32
246.600 19802.0 4
247.500 148515.0 32
256.400 386139.0 84
337.700 49505.0 11
//