MassBank Record: KO000347



 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: KO000347
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 421 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0225900000-554c8840ad237e48c4b7 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 97.000 59406.0 25 110.300 257426.0 110 144.000 44554.5 19 147.000 108911.0 47 158.400 14851.5 6 174.500 39604.0 17 178.900 138614.0 59 186.100 29703.0 13 187.000 24752.5 11 189.900 39604.0 17 210.000 69307.0 30 224.600 39604.0 17 226.900 19802.0 8 228.300 99010.0 42 240.100 59406.0 25 241.900 34653.5 15 255.300 24752.5 11 257.200 29703.0 13 258.700 69307.0 30 266.500 207921.0 89 277.000 24752.5 11 282.700 19802.0 8 292.700 39604.0 17 301.200 29703.0 13 304.400 34653.5 15 308.300 14851.5 6 310.300 485149.0 207 316.100 99010.0 42 332.300 9901.0 4 334.600 178218.0 76 335.800 163366.5 70 345.000 44554.5 19 361.100 19802.0 8 377.500 222772.5 95 378.500 19802.0 8 379.500 24752.5 11 421.600 2336636.0 999 //