ACCESSION: MSBNK-Keio_Univ-KO000140
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-0uyi-1900000000-0930eb38cecf2a197001
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  41.000 103960.5 16
  41.300 118812.0 19
  59.100 128713.0 20
  59.800 24752.5 4
  61.300 19802.0 3
  65.000 128713.0 20
  66.300 366337.0 58
  66.900 133663.5 21
  82.100 99010.0 16
  90.100 113861.5 18
  92.000 2792082.0 440
  93.300 39604.0 6
  94.100 217822.0 34
  95.000 99010.0 16
  96.900 34653.5 5
  106.100 673268.0 106
  106.800 826733.5 130
  108.200 1425744.0 225
  110.900 24752.5 4
  117.700 34653.5 5
  119.000 3821786.0 603
  119.800 2445547.0 386
  124.300 89109.0 14
  124.900 490099.5 77
  133.100 2391091.5 377
  133.800 24752.5 4
  134.800 1267328.0 200
  137.700 19802.0 3
  144.100 118812.0 19
  149.100 2272279.5 358
  150.200 6336640.0 999
  152.000 64356.5 10
  152.400 54455.5 9
  161.900 2876240.5 453
  179.400 69307.0 11
  180.800 133663.5 21
  182.000 1138615.0 180
  207.200 44554.5 7
  222.300 44554.5 7
  224.300 2836636.5 447
//