MassBank Record: MSBNK-Keio_Univ-KO003905
ACCESSION: MSBNK-Keio_Univ-KO003905
RECORD_TITLE: Penciclovir; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 254
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0zfr-8900000000-326741cdbb592bb9d271
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
45.000 99010.0 333
57.200 193069.5 649
67.000 59406.0 200
69.200 49505.0 167
79.300 74257.5 250
81.000 148515.0 500
83.400 39604.0 133
84.800 29703.0 100
89.300 44554.5 150
90.100 64356.5 216
91.100 118812.0 400
93.100 64356.5 216
95.100 59406.0 200
95.500 9901.0 33
96.800 19802.0 67
101.000 297030.0 999
101.800 34653.5 117
105.200 103960.5 350
106.600 54455.5 183
110.100 49505.0 167
111.500 29703.0 100
120.300 29703.0 100
122.400 14851.5 50
125.100 99010.0 333
134.800 138614.0 466
150.300 44554.5 150
151.900 287129.0 966
//