MassBank Record: MSBNK-Keio_Univ-KO003903
ACCESSION: MSBNK-Keio_Univ-KO003903
RECORD_TITLE: Penciclovir; 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 P157
CH$NAME: Penciclovir
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H15N5O3
CH$EXACT_MASS: 253.11749
CH$SMILES: OCC(CO)CCn(c2)c(N1)c(n2)C(=O)N=C(N)1
CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
CH$LINK: CAS
39809-25-1
CH$LINK: KEGG
C07417
CH$LINK: NIKKAJI
J228.035C
CH$LINK: PUBCHEM
SID:9621
CH$LINK: INCHIKEY
JNTOCHDNEULJHD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9046491
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 254
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0uei-1940000000-6e49677068b47b74940f
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
50.100 74257.5 107
56.900 108911.0 157
72.200 19802.0 29
73.300 14851.5 21
78.000 24752.5 36
80.800 14851.5 21
82.800 24752.5 36
85.200 64356.5 93
89.000 94059.5 136
89.400 34653.5 50
99.300 14851.5 21
103.100 54455.5 78
106.100 39604.0 57
106.900 29703.0 43
118.800 69307.0 100
119.900 103960.5 150
121.300 89109.0 128
123.100 118812.0 171
124.800 64356.5 93
128.100 34653.5 50
132.100 450495.5 649
135.200 64356.5 93
145.300 19802.0 29
146.400 29703.0 43
149.800 54455.5 78
152.100 693070.0 999
155.900 29703.0 43
161.100 99010.0 143
163.300 143564.5 207
168.000 148515.0 214
175.200 44554.5 64
177.100 287129.0 414
178.200 158416.0 228
180.400 44554.5 64
181.400 242574.5 350
186.900 64356.5 93
191.200 69307.0 100
192.300 24752.5 36
195.100 193069.5 278
201.500 123762.5 178
205.100 470297.5 678
219.300 198020.0 285
222.200 24752.5 36
237.400 663367.0 956
254.400 361386.5 521
//