ACCESSION: MSBNK-Keio_Univ-KO000352
RECORD_TITLE: Biotin; LC-ESI-QQ; MS2; CE:20 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 B020

CH$NAME: Biotin
CH$NAME: Vitamin H
CH$NAME: Coenzyme R
CH$NAME: D-Biotin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆N₂O₃S
CH$EXACT_MASS: 244.08816
CH$SMILES: OC(=O)CCCC[C@H](S1)[C@@H](N2)[C@@H](NC(=O)2)C1
CH$IUPAC: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
CH$LINK: CAS 58-85-5
CH$LINK: CHEBI 15956
CH$LINK: CHEMPDB BTN
CH$LINK: KEGG C00120
CH$LINK: NIKKAJI J94.599D
CH$LINK: PUBCHEM SID:3420
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: COMPTOX DTXSID7022679

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 243
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0190000000-016eb89528e564c74720
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  42.000 509901.5 7
  59.200 84158.5 1
  67.800 19802.0 1
  72.700 133663.5 2
  73.900 519802.5 7
  86.600 14851.5 1
  93.100 99010.0 1
  95.000 74257.5 1
  97.000 252475.5 3
  98.400 29703.0 1
  99.400 19802.0 1
  111.100 391089.5 5
  122.200 1584160.0 20
  128.900 54455.5 1
  130.000 39604.0 1
  133.000 103960.5 1
  135.100 391089.5 5
  136.900 49505.0 1
  138.900 198020.0 3
  140.400 34653.5 1
  148.000 113861.5 1
  152.600 74257.5 1
  155.100 39604.0 1
  155.900 1500001.5 19
  163.300 688119.5 9
  165.200 1752477.0 22
  166.300 8410899.5 108
  167.500 64356.5 1
  170.400 19802.0 1
  173.400 79208.0 1
  176.000 232673.5 3
  177.100 118812.0 2
  179.200 153465.5 2
  183.100 79208.0 1
  189.100 103960.5 1
  191.300 257426.0 3
  197.300 475248.0 6
  197.600 89109.0 1
  199.300 2559408.5 33
  200.100 7509908.5 96
  200.300 8821791.0 113
  201.600 54455.5 1
  207.400 2321784.5 30
  209.400 2495052.0 32
  225.100 74257.5 1
  225.700 14851.5 1
  227.100 29703.0 1
  243.100 78005028.5 999
  244.300 94059.5 1
  255.300 19802.0 1
  266.300 24752.5 1
  269.000 39604.0 1
  282.500 14851.5 1
  299.300 29703.0 1
  310.400 29703.0 1
  311.900 158416.0 2
  325.200 49505.0 1
  326.900 34653.5 1
//