ACCESSION: MSBNK-Keio_Univ-KO008883
RECORD_TITLE: Biotin; LC-ESI-IT; MS3; m/z: 245/227; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B020
COMMENT: [MS2] KO008882

CH$NAME: Biotin
CH$NAME: Coenzyme R
CH$NAME: D-Biotin
CH$NAME: Vitamin H
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: PUBCHEM 3420
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: COMPTOX DTXSID7022679

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.00/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 245/227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-066s-1920000000-c9a2974ea8993d93f485
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  67.2 65.68 31
  69.2 2.23 1
  70.2 8.15 4
  74.1 9.00 4
  76.1 20.54 10
  77.1 11.61 5
  79.2 72.00 34
  80.4 19.70 9
  81.1 47.38 22
  82.3 7.23 3
  83.1 19.69 9
  84.1 5.39 3
  85.1 47.93 23
  86.0 7.00 3
  87.0 7.00 3
  91.1 35.85 17
  92.2 3.23 2
  93.1 11.15 5
  94.2 5.69 3
  95.1 24.46 12
  96.2 3.23 2
  97.1 1210.80 573
  98.1 37.07 18
  99.1 67.38 32
  100.1 43.62 21
  101.0 6.69 3
  102.0 8.08 4
  103.0 7.54 4
  105.1 85.39 40
  107.1 51.46 24
  108.1 134.15 63
  109.1 16.38 8
  111.1 136.61 65
  112.0 2.77 1
  113.1 123.54 58
  114.0 3.69 2
  115.1 124.61 59
  117.0 12.62 6
  118.1 5.00 2
  120.1 76.15 36
  121.1 116.68 55
  122.0 62.32 29
  123.1 285.22 135
  124.1 55.77 26
  125.0 339.54 161
  126.0 23.46 11
  127.0 6.15 3
  129.0 57.38 27
  131.0 47.08 22
  132.1 66.22 31
  133.1 153.46 73
  134.1 9.69 5
  136.1 41.92 20
  137.0 19.31 9
  138.0 42.23 20
  139.1 332.38 157
  140.0 17.00 8
  141.0 123.46 58
  142.1 3.15 1
  143.0 183.06 87
  144.1 14.31 7
  144.9 8.54 4
  147.0 7.85 4
  149.0 434.76 206
  150.1 158.85 75
  151.1 116.08 55
  152.1 25.54 12
  153.1 46.15 22
  154.1 13.23 6
  156.0 66.07 31
  158.1 8.39 4
  159.0 5.69 3
  163.0 62.15 29
  164.0 47.84 23
  165.0 100.38 48
  166.1 1526.26 722
  167.1 845.61 400
  168.0 3.38 2
  174.1 0.92 1
  175.0 58.23 28
  176.0 26.54 13
  180.1 6.08 3
  181.1 59.69 28
  182.1 30.54 14
  183.1 22.00 10
  184.1 558.28 264
  185.0 16.15 8
  192.0 353.14 167
  193.1 251.61 119
  199.1 485.52 230
  208.4 12.92 6
  209.1 2111.13 999
  209.9 46.38 22
  227.1 86.77 41
  245.1 214.83 102
  247.0 7.38 3
  250.8 2.00 1
  254.1 4.00 2
  272.1 8.23 4
//