ACCESSION: MSBNK-Keio_Univ-KO002471
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-03k9-4910000000-01e32f07f793b2665dea
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  62.600 19802.0 14
  74.200 613862.0 449
  80.000 108911.0 80
  81.000 826733.5 604
  82.400 14851.5 11
  85.100 29703.0 22
  90.200 34653.5 25
  94.000 89109.0 65
  95.900 44554.5 33
  98.000 79208.0 58
  106.300 39604.0 29
  106.900 34653.5 25
  108.400 14851.5 11
  111.500 24752.5 18
  112.100 1366338.0 999
  119.900 39604.0 29
  124.300 712872.0 521
  128.200 79208.0 58
  129.000 118812.0 87
  134.300 9901.0 7
  135.400 9901.0 7
  142.400 39604.0 29
  154.300 440594.5 322
  163.200 693070.0 507
  171.200 212871.5 156
  172.000 44554.5 33
  176.300 29703.0 22
  185.400 74257.5 54
  188.300 64356.5 47
  189.500 64356.5 47
  202.300 44554.5 33
  204.200 39604.0 29
  207.600 29703.0 22
  222.200 504951.0 369
  233.100 34653.5 25
  260.600 19802.0 14
//