MassBank Record: KO008884



 Biotin; LC-ESI-IT; MS4; m/z: 245/227/209; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008884
RECORD_TITLE: Biotin; LC-ESI-IT; MS4; m/z: 245/227/209; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
AC$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 //