ACCESSION: MSBNK-Keio_Univ-KO009150
RECORD_TITLE: Penciclovir; LC-ESI-IT; MS3; m/z: 254/152; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009149

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 254/152
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udr-0900000000-37e2ebe5e7a041cb9c25
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  87.1 4.92 13
  88.1 7.47 20
  109.0 49.99 136
  110.1 112.88 307
  113.0 1.15 3
  128.1 40.30 109
  135.0 313.11 850
  136.0 121.63 330
  136.9 13.69 37
  152.0 7.61 21
  153.0 367.86 999
  154.0 147.63 401
  155.1 19.54 53
  169.7 7.00 19
  171.1 1.31 4
  174.2 5.39 15
  177.9 4.92 13
  187.1 55.10 150
  188.1 5.16 14
  189.3 0.85 2
  197.0 24.16 66
  208.1 1.85 5
  212.2 2.39 6
  229.2 2.46 7
  239.2 8.62 23
  263.0 2.31 6
  264.9 3.62 10
//