MassBank Record: MSBNK-Keio_Univ-KO003906
ACCESSION: MSBNK-Keio_Univ-KO003906
RECORD_TITLE: Penciclovir; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 254
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0f8c-7900000000-295551b253f3f85729c3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
67.100 59406.0 480
77.800 24752.5 200
80.700 49505.0 400
91.000 54455.5 440
91.300 54455.5 440
93.000 29703.0 240
101.000 94059.5 759
105.300 54455.5 440
110.000 49505.0 400
134.200 14851.5 120
134.900 123762.5 999
//