ACCESSION: MSBNK-Keio_Univ-KO002215
RECORD_TITLE: Acyclovir; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0udi-0900000000-6c63ec4268a52381191c
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  36.000 39604.0 1
  45.000 5440599.5 68
  49.900 158416.0 2
  63.200 113861.5 1
  69.800 29703.0 1
  75.100 1772279.0 22
  77.100 64356.5 1
  77.400 14851.5 1
  81.100 123762.5 2
  83.100 79208.0 1
  85.200 29703.0 1
  87.000 39604.0 1
  89.100 39604.0 1
  93.300 49505.0 1
  95.500 59406.0 1
  96.900 44554.5 1
  101.800 49505.0 1
  105.000 84158.5 1
  106.000 183168.5 2
  107.400 138614.0 2
  109.000 891090.0 11
  110.000 4707925.5 59
  111.100 59406.0 1
  116.900 24752.5 1
  120.200 34653.5 1
  120.500 34653.5 1
  122.200 806931.5 10
  127.300 19802.0 1
  133.000 34653.5 1
  134.000 287129.0 4
  135.100 18707939.5 233
  136.000 108911.0 1
  140.000 153465.5 2
  148.800 59406.0 1
  151.300 153465.5 2
  152.200 80356516.0 999
  153.200 1331684.5 17
  153.800 29703.0 1
  162.800 39604.0 1
  164.000 168317.0 2
  176.000 29703.0 1
  191.400 123762.5 2
  192.900 9901.0 1
  196.100 19802.0 1
  209.200 366337.0 5
//