ACCESSION: MSBNK-Keio_Univ-KO008884
RECORD_TITLE: Biotin; LC-ESI-IT; MS4; m/z: 245/227/209; [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: [MS3] KO008883

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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.00/0.60/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 245/227/209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0ar1-1920000000-c298be862857cb3bbc7f
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  91.3 9.08 62
  97.0 41.96 288
  99.1 19.77 136
  100.2 7.20 49
  108.1 35.26 242
  113.1 12.18 84
  115.1 3.50 24
  120.1 4.40 30
  125.0 89.07 611
  131.0 3.30 23
  132.2 9.87 68
  133.1 11.09 76
  141.0 3.29 23
  143.0 31.65 217
  149.1 37.34 256
  164.1 24.20 166
  166.0 145.69 999
  166.9 10.07 69
  175.1 1.30 9
  184.1 3.79 26
  191.8 15.57 107
  209.0 117.65 807
  227.0 18.86 129
//