ACCESSION: MSBNK-Keio_Univ-KO008877
RECORD_TITLE: Blasticidin S; LC-ESI-IT; MS3; m/z: 423/312; [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$FOCUSED_ION: PRECURSOR_M/Z 423/312
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0h2b-0970000000-8c3e84f9674e43fce3e8
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  94.2 6.25 2
  96.1 12.25 4
  97.1 63.17 19
  98.2 10.33 3
  106.0 10.08 3
  107.0 4.17 1
  111.1 6.58 2
  112.1 1864.56 575
  113.1 12.50 4
  116.1 13.83 4
  118.9 11.83 4
  121.9 4.83 1
  124.0 235.41 73
  127.0 98.92 30
  128.0 45.00 14
  129.1 102.83 32
  134.1 19.50 6
  137.0 3.33 1
  139.1 32.00 10
  141.0 40.17 12
  142.1 2.50 1
  149.9 6.25 2
  153.0 2.50 1
  154.0 1871.72 577
  160.0 15.58 5
  170.1 15.00 5
  171.1 1412.32 435
  172.1 231.08 71
  176.1 3.83 1
  177.0 11.92 4
  178.1 13.42 4
  183.1 0.92 1
  188.1 75.33 23
  189.1 533.74 164
  190.1 1.92 1
  194.0 1.50 1
  204.0 12.50 4
  209.0 1.33 1
  216.1 9.58 3
  221.3 5.92 2
  222.0 848.16 261
  232.1 1.17 1
  233.1 133.33 41
  235.2 1.58 1
  238.1 6.58 2
  239.1 1.67 1
  240.1 5.17 2
  250.1 88.58 27
  251.1 302.08 93
  253.1 47.83 15
  266.0 8.75 3
  268.1 381.41 118
  277.0 124.33 38
  278.0 10.58 3
  284.0 1.75 1
  294.1 109.41 34
  295.1 3242.03 999
  311.2 2.25 1
  312.1 165.67 51
  391.3 2.25 1
//