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MassBank Record: KO000139

Acyclovir; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000139
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 224
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0290000000-9410504409e66bcd08f9
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.100 59406.0 2
  80.800 14851.5 1
  92.200 178218.0 5
  93.100 24752.5 1
  106.700 64356.5 2
  108.100 138614.0 4
  118.900 173267.5 5
  119.400 212871.5 6
  125.100 54455.5 2
  133.200 133663.5 4
  134.900 297030.0 9
  140.700 49505.0 1
  142.000 123762.5 4
  150.100 3198023.0 95
  151.600 24752.5 1
  162.000 2376240.0 71
  163.900 24752.5 1
  179.600 34653.5 1
  181.300 168317.0 5
  182.000 519802.5 15
  206.300 29703.0 1
  222.300 59406.0 2
  224.200 33628746.5 999
//

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