ACCESSION: MSBNK-Keio_Univ-KO002470
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$LINK: PUBCHEM SID:5106
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 423
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03k9-1932000000-fd6bf0a7565eb0593697
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  74.100 376238.0 333
  79.800 49505.0 44
  81.200 193069.5 171
  82.800 24752.5 22
  84.000 14851.5 13
  92.900 49505.0 44
  93.800 34653.5 31
  96.400 24752.5 22
  104.800 29703.0 26
  111.300 19802.0 18
  112.300 727723.5 644
  115.900 29703.0 26
  124.000 272277.5 241
  128.900 212871.5 188
  130.900 29703.0 26
  139.800 14851.5 13
  150.300 29703.0 26
  154.100 688119.5 609
  155.900 29703.0 26
  162.100 138614.0 123
  163.400 1029704.0 911
  164.300 9901.0 9
  171.200 702971.0 622
  177.000 29703.0 26
  181.400 24752.5 22
  185.300 207921.0 184
  188.400 69307.0 61
  189.300 128713.0 114
  190.700 34653.5 31
  202.500 39604.0 35
  207.400 49505.0 44
  210.100 14851.5 13
  222.400 1024753.5 907
  233.000 14851.5 13
  244.500 19802.0 18
  251.400 79208.0 70
  261.200 94059.5 83
  262.900 34653.5 31
  268.200 227723.0 202
  270.100 9901.0 9
  287.500 24752.5 22
  295.400 326733.0 289
  305.500 34653.5 31
  312.700 1128714.0 999
  332.200 9901.0 9
  410.100 29703.0 26
  423.300 79208.0 70
//