MassBank Record: KO008882



 Biotin; LC-ESI-IT; MS2; m/z: 245; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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

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 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 //