ACCESSION: MSBNK-Keio_Univ-KO009104
RECORD_TITLE: Desthiobiotin; LC-ESI-IT; MS3; m/z: 215/197; [M+H]+
DATE: 2012.10.22 (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 D075
COMMENT: [MS2] KO009103

CH$NAME: Desthiobiotin
CH$NAME: Dethiobiotin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₈N₂O₃
CH$EXACT_MASS: 214.13174
CH$SMILES: OC(=O)CCCCCC(N1)C(C)NC(=O)1
CH$IUPAC: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
CH$LINK: CAS 533-48-2
CH$LINK: CHEBI 16691
CH$LINK: KEGG C01909
CH$LINK: NIKKAJI J9.406D
CH$LINK: PUBCHEM SID:5017
CH$LINK: INCHIKEY AUTOLBMXDDTRRT-JGVFFNPUSA-N
CH$LINK: COMPTOX DTXSID50876136

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 0.70/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 215/197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-004i-0900000000-aba4f9e470b5f68e1538
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  56.3 23.29 1
  58.2 31.96 1
  63.4 5.92 1
  65.2 16.08 1
  67.2 719.84 9
  68.2 18.75 1
  69.2 1051.39 13
  70.2 212.04 3
  71.2 36.88 1
  72.1 100.21 1
  77.2 11.25 1
  79.2 293.13 4
  80.1 230.17 3
  81.1 547.93 7
  82.1 107.38 1
  83.2 34.25 1
  84.2 296.59 4
  85.2 33.58 1
  86.2 14.79 1
  88.2 29.42 1
  91.1 498.34 6
  93.1 876.22 11
  94.1 264.04 3
  95.1 1002.68 13
  96.1 161.46 2
  97.1 151.50 2
  98.1 245.21 3
  99.1 2648.83 33
  100.1 94.38 1
  101.2 12.71 1
  107.1 203.79 3
  108.1 220.13 3
  109.1 2908.32 37
  110.1 456.92 6
  111.1 3668.59 46
  112.1 281.92 4
  113.1 317.88 4
  114.1 83.25 1
  115.1 7.54 1
  117.1 98.42 1
  119.1 1160.05 15
  120.2 14.92 1
  121.1 64.88 1
  122.0 56.00 1
  123.1 90.67 1
  124.0 44.67 1
  125.1 261.17 3
  126.1 273.71 3
  132.1 15.25 1
  134.1 411.01 5
  135.0 11.50 1
  136.1 8466.87 107
  137.1 2169.41 27
  138.1 128.08 2
  139.1 12.42 1
  141.1 62.75 1
  149.1 6.96 1
  151.1 2216.15 28
  152.1 322.42 4
  153.1 679.05 9
  154.1 4789.77 60
  155.1 147.04 2
  162.1 228.75 3
  164.1 6.38 1
  169.2 487.93 6
  171.2 27.87 1
  175.1 4.08 1
  177.2 27.88 1
  178.4 12.71 1
  179.1 79241.53 999
  180.1 2659.78 34
  187.1 80.13 1
  189.1 51.42 1
  197.2 148.38 2
  198.2 2769.70 35
  213.1 11.25 1
  214.2 23.79 1
  215.2 6939.26 87
  216.2 217.34 3
  217.2 80.38 1
  229.1 44.29 1
  236.2 7.08 1
  242.1 76.83 1
  254.4 22.50 1
//