ACCESSION: MSBNK-Keio_Univ-KO009106
RECORD_TITLE: Desthiobiotin; LC-ESI-IT; MS4; m/z: 215/197/136; [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$FOCUSED_ION: PRECURSOR_M/Z 215/197/136
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-052u-4900000000-02fe9e503b052f57d7e5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.2 6.18 88
  80.2 3.36 48
  81.2 4.08 58
  91.2 10.00 143
  93.1 27.85 397
  94.2 7.84 112
  95.1 16.09 230
  107.1 12.48 178
  108.2 2.91 42
  109.1 37.30 532
  119.1 29.73 424
  121.1 5.53 79
  136.1 7.36 105
  137.1 70.02 999
//