MassBank Record: KO000349



 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: KO000349
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 421 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-2910000000-42737c98ec337a3ceabd PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 41.900 64356.5 88 55.300 19802.0 27 57.700 14851.5 20 72.800 34653.5 47 78.900 94059.5 128 82.000 79208.0 108 91.800 29703.0 41 93.000 59406.0 81 94.400 24752.5 34 94.900 29703.0 41 95.800 198020.0 270 97.200 89109.0 122 100.200 39604.0 54 104.100 44554.5 61 104.700 34653.5 47 107.300 19802.0 27 110.400 732674.0 999 116.700 24752.5 34 117.300 29703.0 41 119.200 24752.5 34 119.900 108911.0 149 124.300 54455.5 74 132.800 24752.5 34 133.800 9901.0 14 136.300 19802.0 27 137.900 128713.0 176 138.300 29703.0 41 139.400 24752.5 34 140.000 44554.5 61 144.200 118812.0 162 144.900 118812.0 162 147.200 39604.0 54 149.100 138614.0 189 164.000 34653.5 47 168.400 178218.0 243 174.700 29703.0 41 176.800 39604.0 54 186.000 193069.5 263 187.100 24752.5 34 196.500 29703.0 41 198.500 29703.0 41 206.900 39604.0 54 210.600 44554.5 61 218.900 29703.0 41 224.300 282178.5 385 231.500 24752.5 34 240.700 34653.5 47 241.000 24752.5 34 273.600 14851.5 20 //