ACCESSION: MSBNK-Keio_Univ-KO002734
RECORD_TITLE: Desthiobiotin; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-056r-9000000000-7330a6fde54cd5afd3d9
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
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  55.100 217822.0 13
  56.300 24752.5 1
  57.200 59406.0 3
  58.100 3509904.5 202
  59.100 7603968.0 437
  66.900 99010.0 6
  67.700 49505.0 3
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  69.200 262376.5 15
  71.000 59406.0 3
  71.800 59406.0 3
  75.200 29703.0 2
  76.000 17391106.5 999
  77.800 34653.5 2
  79.300 108911.0 6
  80.200 202970.5 12
  81.200 133663.5 8
  82.100 193069.5 11
  82.900 311881.5 18
  84.400 29703.0 2
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  93.200 123762.5 7
  95.000 138614.0 8
  95.200 128713.0 7
  96.000 59406.0 3
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  98.100 678218.5 39
  105.300 34653.5 2
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  110.100 54455.5 3
  114.700 19802.0 1
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  123.200 183168.5 11
  128.900 9901.0 1
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  198.400 242574.5 14
//