ACCESSION: MSBNK-Keio_Univ-KO002732
RECORD_TITLE: Desthiobiotin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9200000000-03c3baa9836a6b78a20b
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  58.200 94059.5 1
  59.300 331683.5 5
  63.200 54455.5 1
  70.800 29703.0 1
  76.200 65034718.5 999
  80.800 29703.0 1
  88.800 14851.5 1
  94.700 24752.5 1
  98.700 69307.0 1
  99.500 24752.5 1
  105.100 623763.0 10
  109.100 74257.5 1
  114.200 24752.5 1
  118.700 19802.0 1
  120.800 24752.5 1
  123.100 801981.0 12
  124.300 19802.0 1
  132.600 24752.5 1
  136.400 49505.0 1
  137.200 89109.0 1
  138.400 24752.5 1
  140.000 415842.0 6
  144.500 44554.5 1
  150.300 14851.5 1
  151.000 74257.5 1
  170.100 19802.0 1
  176.900 14851.5 1
  179.400 316832.0 5
  197.200 2876240.5 44
  198.500 9574267.0 147
  215.400 722773.0 11
//