ACCESSION: MSBNK-Keio_Univ-KO002217
RECORD_TITLE: Acyclovir; LC-ESI-QQ; MS2; CE:50 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-2900000000-4f7a822e6652ec471aee
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  42.900 108911.0 9
  45.100 4069311.0 321
  55.200 356436.0 28
  64.700 29703.0 2
  65.300 19802.0 2
  67.000 84158.5 7
  68.300 173267.5 14
  77.300 34653.5 3
  80.100 762377.0 60
  82.100 1049506.0 83
  83.100 178218.0 14
  89.000 14851.5 1
  91.100 54455.5 4
  93.000 282178.5 22
  94.000 74257.5 6
  107.200 1193070.5 94
  108.700 49505.0 4
  109.300 564357.0 44
  110.200 5935649.5 468
  128.000 84158.5 7
  134.200 331683.5 26
  135.100 12673280.0 999
  151.300 39604.0 3
  152.300 1168318.0 92
  153.200 475248.0 37
  155.400 34653.5 3
  162.700 14851.5 1
  166.000 14851.5 1
//