ACCESSION: MSBNK-Keio_Univ-KO009103
RECORD_TITLE: Desthiobiotin; LC-ESI-IT; MS2; m/z: 215; [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

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

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

PK$SPLASH: splash10-0002-0900000000-2f9eaf52d9aa20dfeb5d
PK$ANNOTATION: m/z struct. num formula mass
  197.1 1 1 C10H17N2O2 197.129
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  77.2 42.31 1
  80.2 96.59 1
  89.2 1217.70 1
  91.1 374.21 1
  93.2 106.98 1
  95.2 78.91 1
  96.2 263.34 1
  97.0 311.97 1
  98.2 1235.57 1
  99.1 558.91 1
  109.1 434.36 1
  111.1 3166.34 1
  113.1 57.66 1
  119.1 99.04 1
  123.2 655.04 1
  125.8 113.46 1
  127.2 2607.94 1
  136.2 2565.16 1
  137.1 758.58 1
  140.2 590.05 1
  141.0 4182.39 2
  142.0 932.60 1
  144.1 105.03 1
  151.0 571.41 1
  153.0 652.68 1
  154.1 3414.65 2
  157.0 417.23 1
  158.0 11072.01 5
  159.0 2313.25 1
  160.0 124.54 1
  161.2 232.73 1
  169.2 275.33 1
  172.0 315.26 1
  173.1 447.38 1
  174.9 267.57 1
  179.1 30141.75 13
  183.1 522.59 1
  196.1 375.58 1
  197.1 2235626.38 999
  197.9 613.16 1
  198.9 629.25 1
  201.1 376.53 1
  215.2 8554.90 4
  216.1 85.27 1
  229.2 104.87 1
  232.1 237.48 1
  233.3 286.02 1
  259.8 122.02 1
//