ACCESSION: MSBNK-Keio_Univ-KO002469
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03k9-0639700000-96fd1670c60f5092e26a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  98.900 19802.0 6
  112.000 123762.5 34
  127.800 49505.0 14
  128.200 54455.5 15
  129.400 19802.0 6
  149.600 29703.0 8
  154.500 29703.0 8
  163.100 1351486.5 377
  164.400 14851.5 4
  171.300 183168.5 51
  180.300 183168.5 51
  185.300 450495.5 126
  194.000 24752.5 7
  194.500 29703.0 8
  203.100 59406.0 17
  207.500 69307.0 19
  213.400 29703.0 8
  219.400 14851.5 4
  222.100 178218.0 50
  225.800 19802.0 6
  227.100 34653.5 10
  229.900 19802.0 6
  244.300 29703.0 8
  253.100 24752.5 7
  261.300 366337.0 102
  265.100 54455.5 15
  268.300 123762.5 34
  273.700 9901.0 3
  287.500 39604.0 11
  293.500 69307.0 19
  295.700 227723.0 63
  306.400 168317.0 47
  312.600 3584162.0 999
  347.600 19802.0 6
  406.700 29703.0 8
  423.400 3252478.5 907
//