ACCESSION: MSBNK-Keio_Univ-KO009105
RECORD_TITLE: Desthiobiotin; LC-ESI-IT; MS4; m/z: 215/197/179; [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: [MS3] KO009104

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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.70/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 215/197/179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000j-5900000000-8ad8423e2b359b500863
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.2 7.30 15
  58.2 8.10 16
  67.2 66.36 133
  68.2 1.80 4
  70.2 6.70 13
  76.7 4.90 10
  79.2 14.00 28
  80.0 2.60 5
  81.1 64.28 129
  82.0 18.49 37
  85.0 3.00 6
  91.1 10.00 20
  93.1 49.50 99
  94.0 6.69 13
  95.1 28.99 58
  96.1 10.20 20
  99.1 342.46 687
  108.1 6.60 13
  109.1 33.39 67
  110.1 12.19 24
  111.0 41.20 83
  113.1 17.90 36
  119.1 180.85 363
  123.1 11.40 23
  125.1 12.89 26
  134.1 52.21 105
  136.1 498.25 999
  137.1 13.29 27
  151.1 142.24 285
  162.0 3.90 8
  179.1 39.87 80
  180.1 54.97 110
  197.2 2.20 4
//