ACCESSION: MSBNK-Keio_Univ-KO008885
RECORD_TITLE: Biotin; LC-ESI-IT; MS4; m/z: 245/227/166; [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 1.00/0.60/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 245/227/166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000t-0900000000-cdc4a4c359ff765fd32d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  115.0 5.95 178
  120.0 5.55 166
  133.1 17.20 516
  139.0 1.69 51
  148.9 33.32 999
  184.1 5.58 167
//