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: 253.11749
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: 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.
  67.1 59406.0 480.0
  77.8 24752.5 200.0
  80.7 49505.0 400.0
  91.0 54455.5 440.0
  91.3 54455.5 440.0
  93.0 29703.0 240.0
  101.0 94059.5 759.0
  105.3 54455.5 440.0
  110.0 49505.0 400.0
  134.2 14851.5 120.0
  134.9 123762.0 999.0
//

Formula		m/z