ACCESSION: MSBNK-Keio_Univ-KO002472
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-01x0-9600000000-a16bae5e960b80bcc5c7
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  43.800 34653.5 33
  55.800 24752.5 24
  68.800 14851.5 14
  72.400 9901.0 10
  74.000 638614.5 617
  77.100 29703.0 29
  79.900 79208.0 76
  81.000 1034654.5 999
  84.300 44554.5 43
  96.200 153465.5 148
  98.200 44554.5 43
  106.300 19802.0 19
  107.900 19802.0 19
  111.300 19802.0 19
  112.100 777228.5 750
  120.200 54455.5 53
  124.400 267327.0 258
  136.900 39604.0 38
  154.000 128713.0 124
  163.200 148515.0 143
  190.200 39604.0 38
  222.500 44554.5 43
//