ACCESSION: MSBNK-Keio_Univ-KO003902
RECORD_TITLE: Penciclovir; LC-ESI-QQ; MS2; CE:10 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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 254
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f79-0390000000-2bec5fbdf1e72aa84bde
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  68.200 69307.0 16
  71.700 24752.5 6
  73.600 14851.5 4
  82.100 495050.0 117
  96.300 64356.5 15
  110.300 94059.5 22
  113.300 29703.0 7
  113.800 49505.0 12
  120.000 108911.0 26
  123.300 118812.0 28
  124.400 49505.0 12
  132.000 658416.5 156
  140.000 19802.0 5
  156.000 133663.5 32
  163.200 69307.0 16
  168.300 366337.0 87
  174.800 34653.5 8
  178.300 445545.0 106
  180.000 113861.5 27
  181.300 138614.0 33
  190.600 74257.5 18
  191.800 39604.0 9
  194.000 74257.5 18
  201.400 113861.5 27
  203.500 19802.0 5
  205.300 143564.5 34
  209.100 39604.0 9
  219.600 574258.0 136
  222.300 257426.0 61
  236.100 118812.0 28
  237.400 4217826.0 999
  254.300 2366339.0 560
//