ACCESSION: MSBNK-Keio_Univ-KO003905
RECORD_TITLE: Penciclovir; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0zfr-8900000000-326741cdbb592bb9d271
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  45.000 99010.0 333
  57.200 193069.5 649
  67.000 59406.0 200
  69.200 49505.0 167
  79.300 74257.5 250
  81.000 148515.0 500
  83.400 39604.0 133
  84.800 29703.0 100
  89.300 44554.5 150
  90.100 64356.5 216
  91.100 118812.0 400
  93.100 64356.5 216
  95.100 59406.0 200
  95.500 9901.0 33
  96.800 19802.0 67
  101.000 297030.0 999
  101.800 34653.5 117
  105.200 103960.5 350
  106.600 54455.5 183
  110.100 49505.0 167
  111.500 29703.0 100
  120.300 29703.0 100
  122.400 14851.5 50
  125.100 99010.0 333
  134.800 138614.0 466
  150.300 44554.5 150
  151.900 287129.0 966
//