ACCESSION: MSBNK-Keio_Univ-KO008862
RECORD_TITLE: Acyclovir; LC-ESI-IT; MS2; m/z: 226; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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: PUBCHEM 9029
CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022556

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0900000000-69b23ed6f334f4571ecc
PK$ANNOTATION: m/z struct. num formula mass
  152.0 1 1 C5H6N5O 152.05723
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  63.2 401.72 1
  75.2 126.56 1
  81.0 16.60 1
  82.2 163.86 1
  84.2 127.24 1
  86.1 237.46 1
  88.2 106.77 1
  91.2 139.13 1
  93.2 27.36 1
  95.2 16.76 1
  96.2 82.12 1
  105.1 145.93 1
  106.1 119.96 1
  107.2 36.67 1
  109.1 307.93 1
  110.0 22.76 1
  114.1 63.72 1
  128.9 235.84 1
  135.1 668.37 1
  136.0 139.95 1
  139.7 61.79 1
  143.0 21.81 1
  145.0 6354.91 10
  148.1 1217.60 2
  150.1 49.84 1
  151.3 49.77 1
  152.0 659772.16 999
  153.0 4435.37 7
  154.1 137.72 1
  164.1 704.53 1
  165.2 29.55 1
  166.0 163.72 1
  166.9 144.24 1
  169.9 176.10 1
  174.9 60.21 1
  179.0 31.74 1
  180.2 291.11 1
  182.1 262.11 1
  187.1 161.36 1
  190.1 175.01 1
  194.2 84.98 1
  198.1 160.93 1
  199.1 67.24 1
  206.1 37.10 1
  207.0 89.72 1
  208.1 806.74 1
  209.1 1804.13 3
  211.2 15.57 1
  225.1 1739.33 3
  226.1 3709.16 6
  227.3 27.52 1
  228.9 23.19 1
  229.6 25.62 1
  230.8 54.29 1
  234.9 394.49 1
//