MassBank Record: KO008878



 Blasticidin S; LC-ESI-IT; MS3; m/z: 423/295; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008878
RECORD_TITLE: Blasticidin S; LC-ESI-IT; MS3; m/z: 423/295; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B019
COMMENT: [MS2] KO008876

CH$NAME: Blasticidin S CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H26N8O5 CH$EXACT_MASS: 422.20262 CH$SMILES: NC(=N)N(C)CC[C@@H](N)CC(=O)N[C@@H](C=2)[C@@H](C(O)=O)O[C@H](C2)N(C=1)C(=O)N=C(N)C1 CH$IUPAC: InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) CH$LINK: CAS 2079-00-7 CH$LINK: CHEBI 15353 CH$LINK: KEGG C02010 CH$LINK: NIKKAJI J9.250I CH$LINK: PUBCHEM 5106 CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.75
MS$FOCUSED_ION: PRECURSOR_M/Z 423/295 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0w90-0930000000-9eb5369dc4ec6a6c285e PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 81.1 3.16 3 94.1 3.91 4 96.2 4.67 5 97.9 11.17 12 105.8 6.09 7 111.1 2.08 2 112.1 811.25 886 112.8 11.57 13 119.9 2.33 3 122.0 3.08 3 124.0 88.49 97 151.9 2.50 3 153.0 7.33 8 154.1 914.52 999 165.9 2.08 2 171.1 18.41 20 172.1 301.12 329 187.0 4.91 5 193.9 3.83 4 204.1 14.00 15 205.8 4.42 5 207.1 4.92 5 215.0 2.83 3 221.1 14.01 15 222.0 309.53 338 223.2 6.58 7 233.1 148.30 162 251.1 133.82 146 261.0 3.33 4 277.0 122.91 134 277.9 1.33 1 294.1 16.41 18 295.1 25.91 28 //