ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:5106
CH$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 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
//