ACCESSION: MSBNK-Keio_Univ-KO002216
RECORD_TITLE: Acyclovir; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0f79-1900000000-20fdfa17569c6b2f479f
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  35.800 14851.5 1
  43.000 29703.0 1
  45.100 6772284.0 203
  55.100 118812.0 4
  57.000 34653.5 1
  63.000 54455.5 2
  67.400 24752.5 1
  73.000 39604.0 1
  74.900 212871.5 6
  77.100 39604.0 1
  78.900 39604.0 1
  79.100 44554.5 1
  80.200 178218.0 5
  81.000 89109.0 3
  82.100 435644.0 13
  83.000 99010.0 3
  87.200 24752.5 1
  88.000 44554.5 1
  90.800 39604.0 1
  93.000 158416.0 5
  94.100 64356.5 2
  95.000 59406.0 2
  96.800 24752.5 1
  103.000 19802.0 1
  105.800 24752.5 1
  106.500 39604.0 1
  107.000 772278.0 23
  109.200 1608912.5 48
  110.200 12579220.5 377
  117.000 9901.0 1
  120.900 19802.0 1
  122.200 485149.0 15
  128.200 183168.5 5
  132.200 14851.5 1
  133.600 54455.5 2
  134.400 945545.5 28
  135.100 33356469.0 999
  135.900 39604.0 1
  149.000 24752.5 1
  152.300 16945561.5 508
  153.200 1792081.0 54
  164.200 19802.0 1
  166.100 69307.0 2
  193.700 29703.0 1
  209.200 39604.0 1
//