ACCESSION: MSBNK-Keio_Univ-KO002213
RECORD_TITLE: Acyclovir; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-004i-0390000000-079dc309c9ffbbde3375
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  50.300 549505.5 2
  64.000 74257.5 1
  67.900 1831685.0 8
  74.900 39604.0 1
  76.700 19802.0 1
  82.000 4574262.0 20
  86.400 138614.0 1
  88.100 54455.5 1
  90.000 84158.5 1
  99.900 480198.5 2
  104.400 19802.0 1
  105.100 688119.5 3
  105.700 727723.5 3
  108.000 267327.0 1
  108.400 74257.5 1
  120.700 346535.0 2
  122.300 54455.5 1
  128.100 188119.0 1
  133.200 19802.0 1
  135.200 202970.5 1
  135.900 267327.0 1
  136.900 74257.5 1
  148.500 24752.5 1
  149.100 74257.5 1
  150.300 311881.5 1
  152.200 76371363.5 333
  164.000 371287.5 2
  166.200 153465.5 1
  166.400 89109.0 1
  176.000 29703.0 1
  176.900 94059.5 1
  185.000 14851.5 1
  191.400 653466.0 3
  192.700 24752.5 1
  194.200 297030.0 1
  208.400 103960.5 1
  209.200 4386143.0 19
  226.200 228836862.5 999
  244.400 49505.0 1
  271.300 9901.0 1
//