ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C06810
CH$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 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.
  41.000 396040.0 75
  42.300 123762.5 23
  59.000 202970.5 39
  60.100 24752.5 5
  65.200 544555.0 103
  66.100 415842.0 79
  67.400 292079.5 55
  78.800 49505.0 9
  80.400 59406.0 11
  82.000 183168.5 35
  89.800 74257.5 14
  91.900 5262381.5 999
  93.300 54455.5 10
  93.900 84158.5 16
  95.000 49505.0 9
  96.100 34653.5 7
  105.000 89109.0 17
  106.000 2227725.0 423
  107.100 470297.5 89
  107.900 1450496.5 275
  118.000 84158.5 16
  119.100 3178221.0 603
  120.000 1376239.0 261
  121.900 29703.0 6
  124.900 148515.0 28
  130.600 14851.5 3
  133.100 2905943.5 552
  134.900 207921.0 39
  144.100 163366.5 31
  149.100 925743.5 176
  150.100 950496.0 180
  162.000 301980.5 57
  182.000 99010.0 19
//