MassBank Record: KO002470



 Blasticidin S; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002470
RECORD_TITLE: Blasticidin S; 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 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$LINK: PUBCHEM SID:5106
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 423 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03k9-1932000000-fd6bf0a7565eb0593697 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 74.100 376238.0 333 79.800 49505.0 44 81.200 193069.5 171 82.800 24752.5 22 84.000 14851.5 13 92.900 49505.0 44 93.800 34653.5 31 96.400 24752.5 22 104.800 29703.0 26 111.300 19802.0 18 112.300 727723.5 644 115.900 29703.0 26 124.000 272277.5 241 128.900 212871.5 188 130.900 29703.0 26 139.800 14851.5 13 150.300 29703.0 26 154.100 688119.5 609 155.900 29703.0 26 162.100 138614.0 123 163.400 1029704.0 911 164.300 9901.0 9 171.200 702971.0 622 177.000 29703.0 26 181.400 24752.5 22 185.300 207921.0 184 188.400 69307.0 61 189.300 128713.0 114 190.700 34653.5 31 202.500 39604.0 35 207.400 49505.0 44 210.100 14851.5 13 222.400 1024753.5 907 233.000 14851.5 13 244.500 19802.0 18 251.400 79208.0 70 261.200 94059.5 83 262.900 34653.5 31 268.200 227723.0 202 270.100 9901.0 9 287.500 24752.5 22 295.400 326733.0 289 305.500 34653.5 31 312.700 1128714.0 999 332.200 9901.0 9 410.100 29703.0 26 423.300 79208.0 70 //