ACCESSION: 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: 253.117490000000003647073754109442234039306640625
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: COMPTOX DTXSID9046491
CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N
CH$LINK: KEGG C07417
CH$LINK: NIKKAJI J228.035C
CH$LINK: PUBCHEM SID:9621

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
//

Formula		m/z