ACCESSION: MSBNK-Keio_Univ-KO002735
RECORD_TITLE: Desthiobiotin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4i-9000000000-42126ce46ca1e187b36a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.200 79208.0 17
  43.100 89109.0 19
  43.800 24752.5 5
  55.100 262376.5 56
  57.000 84158.5 18
  58.100 3693073.0 795
  59.100 4643569.0 999
  60.200 54455.5 12
  67.200 128713.0 28
  67.400 14851.5 3
  68.900 168317.0 36
  69.800 44554.5 10
  71.300 24752.5 5
  76.100 3158419.0 679
  77.000 29703.0 6
  79.100 84158.5 18
  80.200 108911.0 23
  81.200 54455.5 12
  82.000 138614.0 30
  93.200 44554.5 10
  95.000 59406.0 13
  95.300 29703.0 6
  97.900 400990.5 86
  108.400 24752.5 5
  123.400 34653.5 7
  127.400 24752.5 5
  140.200 143564.5 31
//