ACCESSION: MSBNK-Keio_Univ-KO000346
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:10 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$LINK: PUBCHEM SID:5106
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 421
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0000900000-82cd752a8377b66f896d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  178.600 29703.0 4
  179.200 89109.0 12
  216.400 29703.0 4
  259.700 24752.5 3
  301.100 9901.0 1
  310.200 29703.0 4
  325.800 49505.0 7
  331.200 29703.0 4
  334.600 14851.5 2
  361.100 79208.0 11
  363.500 39604.0 5
  377.300 108911.0 15
  407.500 14851.5 2
  421.500 7391096.5 999
//