MassBank Record: KO008883



 Biotin; LC-ESI-IT; MS3; m/z: 245/227; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008883
RECORD_TITLE: Biotin; LC-ESI-IT; MS3; m/z: 245/227; [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: [MS2] KO008882

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 MS3 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.00/0.80
MS$FOCUSED_ION: PRECURSOR_M/Z 245/227 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-066s-1920000000-c9a2974ea8993d93f485 PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 67.2 65.68 31 69.2 2.23 1 70.2 8.15 4 74.1 9.00 4 76.1 20.54 10 77.1 11.61 5 79.2 72.00 34 80.4 19.70 9 81.1 47.38 22 82.3 7.23 3 83.1 19.69 9 84.1 5.39 3 85.1 47.93 23 86.0 7.00 3 87.0 7.00 3 91.1 35.85 17 92.2 3.23 2 93.1 11.15 5 94.2 5.69 3 95.1 24.46 12 96.2 3.23 2 97.1 1210.80 573 98.1 37.07 18 99.1 67.38 32 100.1 43.62 21 101.0 6.69 3 102.0 8.08 4 103.0 7.54 4 105.1 85.39 40 107.1 51.46 24 108.1 134.15 63 109.1 16.38 8 111.1 136.61 65 112.0 2.77 1 113.1 123.54 58 114.0 3.69 2 115.1 124.61 59 117.0 12.62 6 118.1 5.00 2 120.1 76.15 36 121.1 116.68 55 122.0 62.32 29 123.1 285.22 135 124.1 55.77 26 125.0 339.54 161 126.0 23.46 11 127.0 6.15 3 129.0 57.38 27 131.0 47.08 22 132.1 66.22 31 133.1 153.46 73 134.1 9.69 5 136.1 41.92 20 137.0 19.31 9 138.0 42.23 20 139.1 332.38 157 140.0 17.00 8 141.0 123.46 58 142.1 3.15 1 143.0 183.06 87 144.1 14.31 7 144.9 8.54 4 147.0 7.85 4 149.0 434.76 206 150.1 158.85 75 151.1 116.08 55 152.1 25.54 12 153.1 46.15 22 154.1 13.23 6 156.0 66.07 31 158.1 8.39 4 159.0 5.69 3 163.0 62.15 29 164.0 47.84 23 165.0 100.38 48 166.1 1526.26 722 167.1 845.61 400 168.0 3.38 2 174.1 0.92 1 175.0 58.23 28 176.0 26.54 13 180.1 6.08 3 181.1 59.69 28 182.1 30.54 14 183.1 22.00 10 184.1 558.28 264 185.0 16.15 8 192.0 353.14 167 193.1 251.61 119 199.1 485.52 230 208.4 12.92 6 209.1 2111.13 999 209.9 46.38 22 227.1 86.77 41 245.1 214.83 102 247.0 7.38 3 250.8 2.00 1 254.1 4.00 2 272.1 8.23 4 //