ACCESSION: MSBNK-Keio_Univ-KO008878
RECORD_TITLE: Blasticidin S; LC-ESI-IT; MS3; m/z: 423/295; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B019
COMMENT: [MS2] KO008876

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$LINK: PUBCHEM 5106
CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.75

MS$FOCUSED_ION: PRECURSOR_M/Z 423/295
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0w90-0930000000-9eb5369dc4ec6a6c285e
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  81.1 3.16 3
  94.1 3.91 4
  96.2 4.67 5
  97.9 11.17 12
  105.8 6.09 7
  111.1 2.08 2
  112.1 811.25 886
  112.8 11.57 13
  119.9 2.33 3
  122.0 3.08 3
  124.0 88.49 97
  151.9 2.50 3
  153.0 7.33 8
  154.1 914.52 999
  165.9 2.08 2
  171.1 18.41 20
  172.1 301.12 329
  187.0 4.91 5
  193.9 3.83 4
  204.1 14.00 15
  205.8 4.42 5
  207.1 4.92 5
  215.0 2.83 3
  221.1 14.01 15
  222.0 309.53 338
  223.2 6.58 7
  233.1 148.30 162
  251.1 133.82 146
  261.0 3.33 4
  277.0 122.91 134
  277.9 1.33 1
  294.1 16.41 18
  295.1 25.91 28
//