MassBank Record: KO000348



 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: KO000348
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 421 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03k9-0961000000-b6efd85a93372156402b PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 72.900 29703.0 49 96.100 74257.5 123 96.500 54455.5 90 105.200 34653.5 57 110.000 603961.0 999 116.300 34653.5 57 117.200 34653.5 57 120.000 113861.5 188 127.200 14851.5 25 136.200 29703.0 49 138.500 54455.5 90 139.800 24752.5 41 145.000 39604.0 66 145.300 29703.0 49 147.200 158416.0 262 148.700 79208.0 131 164.100 34653.5 57 168.400 153465.5 254 168.800 14851.5 25 170.300 9901.0 16 176.900 24752.5 41 178.800 29703.0 49 180.300 19802.0 33 186.000 148515.0 246 186.400 89109.0 147 187.400 59406.0 98 190.300 84158.5 139 207.000 69307.0 115 210.100 217822.0 360 218.800 14851.5 25 222.000 44554.5 74 222.500 19802.0 33 224.600 396040.0 655 227.000 49505.0 82 228.200 148515.0 246 248.500 34653.5 57 258.800 49505.0 82 266.200 222772.5 368 268.200 29703.0 49 274.500 39604.0 66 289.100 14851.5 25 292.700 24752.5 41 295.300 9901.0 16 304.100 59406.0 98 310.500 79208.0 131 316.600 34653.5 57 334.700 24752.5 41 335.700 79208.0 131 421.400 158416.0 262 //