MassBank Record: KO000141

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Acyclovir; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000141
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$LINK: COMPTOX DTXSID1022556
CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N
CH$LINK: KEGG C06810
CH$LINK: NIKKAJI J11.247J
CH$LINK: PUBCHEM SID:9029

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 40 V

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

PK$SPLASH: splash10-05nf-4900000000-10d8c1e33c5d46d6ff80
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  41.0 396040.0 75.0
  42.3 123762.0 23.0
  59.0 202970.0 39.0
  60.1 24752.5 5.0
  65.2 544555.0 103.0
  66.1 415842.0 79.0
  67.4 292080.0 55.0
  78.8 49505.0 9.0
  80.4 59406.0 11.0
  82.0 183168.0 35.0
  89.8 74257.5 14.0
  91.9 5262380.0 999.0
  93.3 54455.5 10.0
  93.9 84158.5 16.0
  95.0 49505.0 9.0
  96.1 34653.5 7.0
  105.0 89109.0 17.0
  106.0 2227720.0 423.0
  107.1 470298.0 89.0
  107.9 1450500.0 275.0
  118.0 84158.5 16.0
  119.1 3178220.0 603.0
  120.0 1376240.0 261.0
  121.9 29703.0 6.0
  124.9 148515.0 28.0
  130.6 14851.5 3.0
  133.1 2905940.0 552.0
  134.9 207921.0 39.0
  144.1 163366.0 31.0
  149.1 925744.0 176.0
  150.1 950496.0 180.0
  162.0 301980.0 57.0
  182.0 99010.0 19.0
//