ACCESSION: MSBNK-Keio_Univ-KO000138
RECORD_TITLE: Acyclovir; 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 A071

CH$NAME: Acyclovir
CH$NAME: Aciclovir
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₁N₅O₃
CH$EXACT_MASS: 225.08619
CH$SMILES: OCCOCn(c2)c(N1)c(n2)C(=O)N=C(N)1
CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
CH$LINK: CAS 59277-89-3
CH$LINK: KEGG C06810
CH$LINK: NIKKAJI J11.247J
CH$LINK: PUBCHEM SID:9029
CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022556

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 224
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0090000000-59599385810ae2952ce5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  141.400 113861.5 2
  141.800 326733.0 5
  150.200 39604.0 1
  162.300 39604.0 1
  224.200 63401053.5 999
//