MassBank Record: KO002471



 Blasticidin S; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002471
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B019

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$LINK: PUBCHEM SID:5106 CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 423 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03k9-4910000000-01e32f07f793b2665dea PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 62.600 19802.0 14 74.200 613862.0 449 80.000 108911.0 80 81.000 826733.5 604 82.400 14851.5 11 85.100 29703.0 22 90.200 34653.5 25 94.000 89109.0 65 95.900 44554.5 33 98.000 79208.0 58 106.300 39604.0 29 106.900 34653.5 25 108.400 14851.5 11 111.500 24752.5 18 112.100 1366338.0 999 119.900 39604.0 29 124.300 712872.0 521 128.200 79208.0 58 129.000 118812.0 87 134.300 9901.0 7 135.400 9901.0 7 142.400 39604.0 29 154.300 440594.5 322 163.200 693070.0 507 171.200 212871.5 156 172.000 44554.5 33 176.300 29703.0 22 185.400 74257.5 54 188.300 64356.5 47 189.500 64356.5 47 202.300 44554.5 33 204.200 39604.0 29 207.600 29703.0 22 222.200 504951.0 369 233.100 34653.5 25 260.600 19802.0 14 //