MassBank Record: KO000350



 Blasticidin S; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000350
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 421 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01ot-8900000000-6cc69961bbdf7ab6cdc3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 41.900 94059.5 167 59.300 59406.0 105 67.300 59406.0 105 72.500 89109.0 158 78.600 143564.5 254 81.400 29703.0 53 82.300 44554.5 79 92.400 29703.0 53 93.000 64356.5 114 93.900 24752.5 44 95.800 148515.0 263 96.200 301980.5 535 96.800 89109.0 158 100.100 84158.5 149 101.400 24752.5 44 103.900 34653.5 61 104.400 14851.5 26 108.100 24752.5 44 110.100 564357.0 999 115.700 44554.5 79 120.100 64356.5 114 122.800 19802.0 35 137.900 69307.0 123 144.100 49505.0 88 145.100 69307.0 123 146.300 34653.5 61 148.500 19802.0 35 148.900 39604.0 70 168.100 59406.0 105 186.200 59406.0 105 198.000 14851.5 26 224.200 59406.0 105 //