ACCESSION: MSBNK-Keio_Univ-KO008876
RECORD_TITLE: Blasticidin S; LC-ESI-IT; MS2; m/z: 423; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-03di-0139000000-e09a0eb6abf85fccda3c
PK$ANNOTATION: m/z struct. num formula mass
  154.1 1 1 C7H12N3O 154.09804
  171.1 0 1 C7H15N4O 171.12459
  222.0 1 1 C11H12NO4 222.07663
  295.1 0 1 C12H15N4O5 295.10424
  312.1 1 1 C13H22N5O4 312.16718
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  112.1 51.25 1
  122.1 49.08 1
  124.0 3206.97 10
  127.1 754.22 2
  128.0 267.53 1
  129.1 1758.20 5
  129.9 28.89 1
  134.1 52.55 1
  137.0 132.42 1
  139.0 778.81 2
  141.1 153.47 1
  141.8 123.74 1
  146.0 46.60 1
  148.1 57.22 1
  150.1 170.66 1
  153.2 156.25 1
  154.1 25413.53 77
  159.0 27.49 1
  160.0 473.26 1
  161.1 55.38 1
  167.0 91.04 1
  170.2 62.09 1
  171.1 19110.48 58
  172.1 4510.76 14
  176.0 10.92 1
  177.1 297.00 1
  178.0 247.10 1
  183.0 19.79 1
  188.1 724.61 2
  189.1 5617.07 17
  191.1 329.62 1
  192.1 79.19 1
  195.0 158.76 1
  197.0 70.17 1
  198.1 160.92 1
  204.0 188.67 1
  207.0 19.03 1
  208.0 42.87 1
  210.0 757.49 2
  220.0 89.47 1
  221.1 729.12 2
  222.0 20625.06 63
  226.8 11.43 1
  228.1 8.87 1
  231.9 64.33 1
  233.1 1872.81 6
  235.0 256.59 1
  238.1 1122.28 3
  240.0 47.57 1
  250.1 885.27 3
  251.1 4103.76 12
  253.0 1142.21 3
  264.0 66.71 1
  266.2 33.19 1
  268.1 5473.98 17
  277.0 2028.09 6
  277.9 29.06 1
  281.1 95.19 1
  294.2 2412.42 7
  295.1 77682.95 236
  295.8 9.65 1
  311.3 1371.31 4
  312.1 328563.62 999
  312.8 358.94 1
  313.9 23.11 1
  315.4 14.25 1
  317.1 17.70 1
  320.1 85.27 1
  332.0 888.67 3
  346.1 68.92 1
  349.2 1568.62 5
  350.1 27.54 1
  361.0 44.71 1
  363.1 123.95 1
  364.0 812.58 2
  379.2 186.35 1
  380.2 35.60 1
  405.1 307.59 1
  406.0 12779.90 39
  423.0 282.15 1
  429.8 17.49 1
  445.0 12.73 1
  469.8 8.11 1
//