ACCESSION: MSBNK-Keio_Univ-KO002214
RECORD_TITLE: Acyclovir; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udi-0900000000-201a17a51960fdc3bcef
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  35.800 39604.0 1
  45.000 970298.0 6
  50.100 1103961.5 7
  62.800 222772.5 1
  64.000 49505.0 1
  68.000 94059.5 1
  72.700 54455.5 1
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  77.000 108911.0 1
  80.800 59406.0 1
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  93.400 29703.0 1
  95.200 64356.5 1
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  107.300 24752.5 1
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  108.900 84158.5 1
  110.000 168317.0 1
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  133.200 79208.0 1
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  209.400 1420793.5 9
  226.200 2549507.5 16
//