MassBank Record: MSBNK-Keio_Univ-KO003902
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
//