ACCESSION: MSBNK-Keio_Univ-KO008882
RECORD_TITLE: Biotin; LC-ESI-IT; MS2; m/z: 245; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.50

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

PK$SPLASH: splash10-004i-0090000000-5b10fe54708d7ca5c408
PK$ANNOTATION: m/z struct. num formula mass
  227.1 1 1 C10H15N2O2S 227.08542
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  84.0 533.96 1
  91.2 46.12 1
  97.1 2156.96 2
  99.0 881.33 1
  100.1 1561.80 1
  101.1 67.63 1
  105.1 146.47 1
  107.1 151.07 1
  111.1 289.80 1
  112.1 2686.11 2
  119.1 163.24 1
  120.1 212.99 1
  121.0 430.85 1
  123.0 370.16 1
  124.0 100.93 1
  125.0 236.03 1
  129.1 7217.83 5
  139.1 326.96 1
  140.9 258.60 1
  143.1 380.41 1
  149.1 270.76 1
  151.1 830.89 1
  152.1 120.11 1
  153.0 252.33 1
  156.1 446.12 1
  166.0 957.77 1
  167.1 1987.56 1
  169.9 31.96 1
  171.1 5878.35 4
  175.2 654.03 1
  180.9 179.47 1
  182.3 191.89 1
  183.3 285.33 1
  184.1 568.88 1
  185.1 993.42 1
  188.1 49.95 1
  189.2 64.75 1
  192.0 428.78 1
  193.1 578.86 1
  199.2 448.18 1
  207.1 345.83 1
  208.0 37.94 1
  209.1 4528.76 3
  210.1 341.05 1
  216.9 51.46 1
  226.3 1165.04 1
  227.1 1363396.91 999
  228.1 7795.53 6
  231.0 159.77 1
  243.1 279.23 1
  245.1 10606.14 8
  245.9 81.03 1
  247.0 170.04 1
  248.1 75.98 1
  251.8 217.79 1
  259.1 64.24 1
  289.1 63.01 1
//