ACCESSION: MSBNK-Keio_Univ-KO002731
RECORD_TITLE: Desthiobiotin; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
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$IUPAC: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
CH$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-UHFFFAOYSA-N

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 10 V

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

PK$SPLASH: splash10-004i-9210000000-19379c4f32e0a1b24b4e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  50.800 24752.5 1
  58.300 14851.5 1
  76.100 72262448.5 999
  77.800 39604.0 1
  79.000 29703.0 1
  83.000 24752.5 1
  99.100 24752.5 1
  104.900 856436.5 12
  106.600 59406.0 1
  110.100 24752.5 1
  114.800 34653.5 1
  120.800 49505.0 1
  123.100 1222773.5 17
  126.800 59406.0 1
  127.400 9901.0 1
  136.700 24752.5 1
  139.000 29703.0 1
  140.100 108911.0 2
  142.100 44554.5 1
  150.300 59406.0 1
  151.000 123762.5 2
  154.300 34653.5 1
  155.200 64356.5 1
  156.700 29703.0 1
  161.800 24752.5 1
  165.200 445545.0 6
  168.900 39604.0 1
  179.200 94059.5 1
  180.200 44554.5 1
  182.900 252475.5 3
  197.400 1227724.0 17
  198.400 14975262.5 207
  200.900 19802.0 1
  215.100 10386149.0 144
//