ACCESSION: MSBNK-Keio_Univ-KO009149
RECORD_TITLE: Penciclovir; LC-ESI-IT; MS2; m/z: 254; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 254
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0900000000-44a1abcea55a53906b2a
PK$ANNOTATION: m/z struct. num formula mass
  152.0 1 1 C5H6N5O 152.05723
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  72.1 451.63 1
  85.1 5601.05 4
  86.2 107.03 1
  103.1 5577.29 4
  109.1 955.76 1
  110.1 3990.75 3
  111.1 177.31 1
  121.0 126.01 1
  128.1 638.03 1
  134.1 141.41 1
  135.0 12916.47 9
  136.0 4235.64 3
  151.3 225.41 1
  152.0 1365581.51 999
  153.0 6718.79 5
  154.0 2545.81 2
  155.1 26.55 1
  156.8 70.00 1
  160.1 64.75 1
  161.1 46.04 1
  163.1 285.61 1
  176.0 174.84 1
  180.2 92.03 1
  182.0 208.42 1
  187.1 51.28 1
  189.1 217.40 1
  192.9 253.64 1
  194.0 145.12 1
  197.2 226.49 1
  198.1 50.56 1
  214.0 79.38 1
  235.3 58.65 1
  236.1 1106.00 1
  237.2 223.71 1
  250.2 48.34 1
  254.1 8516.37 6
  256.5 30.00 1
  299.2 237.01 1
//