ACCESSION: MSBNK-Keio_Univ-KO003903
RECORD_TITLE: Penciclovir; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0uei-1940000000-6e49677068b47b74940f
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50.100 74257.5 107
  56.900 108911.0 157
  72.200 19802.0 29
  73.300 14851.5 21
  78.000 24752.5 36
  80.800 14851.5 21
  82.800 24752.5 36
  85.200 64356.5 93
  89.000 94059.5 136
  89.400 34653.5 50
  99.300 14851.5 21
  103.100 54455.5 78
  106.100 39604.0 57
  106.900 29703.0 43
  118.800 69307.0 100
  119.900 103960.5 150
  121.300 89109.0 128
  123.100 118812.0 171
  124.800 64356.5 93
  128.100 34653.5 50
  132.100 450495.5 649
  135.200 64356.5 93
  145.300 19802.0 29
  146.400 29703.0 43
  149.800 54455.5 78
  152.100 693070.0 999
  155.900 29703.0 43
  161.100 99010.0 143
  163.300 143564.5 207
  168.000 148515.0 214
  175.200 44554.5 64
  177.100 287129.0 414
  178.200 158416.0 228
  180.400 44554.5 64
  181.400 242574.5 350
  186.900 64356.5 93
  191.200 69307.0 100
  192.300 24752.5 36
  195.100 193069.5 278
  201.500 123762.5 178
  205.100 470297.5 678
  219.300 198020.0 285
  222.200 24752.5 36
  237.400 663367.0 956
  254.400 361386.5 521
//