MassBank Record: KO002469



 Blasticidin S; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002469
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 423 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03k9-0639700000-96fd1670c60f5092e26a PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 98.900 19802.0 6 112.000 123762.5 34 127.800 49505.0 14 128.200 54455.5 15 129.400 19802.0 6 149.600 29703.0 8 154.500 29703.0 8 163.100 1351486.5 377 164.400 14851.5 4 171.300 183168.5 51 180.300 183168.5 51 185.300 450495.5 126 194.000 24752.5 7 194.500 29703.0 8 203.100 59406.0 17 207.500 69307.0 19 213.400 29703.0 8 219.400 14851.5 4 222.100 178218.0 50 225.800 19802.0 6 227.100 34653.5 10 229.900 19802.0 6 244.300 29703.0 8 253.100 24752.5 7 261.300 366337.0 102 265.100 54455.5 15 268.300 123762.5 34 273.700 9901.0 3 287.500 39604.0 11 293.500 69307.0 19 295.700 227723.0 63 306.400 168317.0 47 312.600 3584162.0 999 347.600 19802.0 6 406.700 29703.0 8 423.400 3252478.5 907 //