MassBank Record: KO008863

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Acyclovir; LC-ESI-IT; MS3; m/z: 226/152; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: KO008863
RECORD_TITLE: Acyclovir; LC-ESI-IT; MS3; m/z: 226/152; [M+H]+
DATE: 2011.12.05 (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 //