ACCESSION: MSBNK-Keio_Univ-KO008863
RECORD_TITLE: Acyclovir; LC-ESI-IT; MS3; m/z: 226/152; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A071
COMMENT: [MS2] KO008862

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: PUBCHEM 9029
CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022556

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.55/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 226/152
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0900000000-d3083deb79c339e46b19
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  109.1 3.23 1
  110.1 19.00 6
  128.1 19.93 6
  135.0 346.33 111
  136.0 86.01 28
  138.1 2.00 1
  152.0 334.92 107
  153.1 3119.20 999
  154.0 27.61 9
  156.3 7.15 2
  174.1 11.77 4
  175.4 4.62 1
  178.0 3.00 1
  187.1 83.00 27
  188.1 2.23 1
  197.1 46.70 15
  229.2 8.00 3
  239.1 7.92 3
  265.1 5.77 2
//