MassBank Record: FIO00020



 Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00020
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.02.27)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB004_Biotin_pos_50eV_CB000006.txt

CH$NAME: Biotin CH$COMPOUND_CLASS: Natural Product; Cofactor 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$LINK: KEGG C00120 CH$LINK: KNAPSACK C00000756 CH$LINK: NIKKAJI J94.599D CH$LINK: PUBCHEM 3420
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 123.026400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-074j-2900000000-e841b569650afc851aa0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 91.054400 576.000000 180 93.070300 258.000000 81 94.065200 272.000000 85 97.039700 2621.000000 819 99.026700 307.000000 96 100.021600 358.000000 112 103.054300 363.000000 113 105.070100 2497.000000 780 106.066700 370.000000 116 108.080900 461.000000 144 111.026500 1057.000000 330 112.021800 573.000000 179 113.042400 305.000000 95 115.054800 252.000000 79 118.065300 250.000000 78 120.080700 307.000000 96 122.096500 261.000000 82 123.026400 3197.000000 999 124.030000 246.000000 77 125.029500 532.000000 166 132.080800 341.000000 107 133.088800 338.000000 106 134.018800 255.000000 80 138.000800 583.000000 182 139.057600 618.000000 193 151.086700 255.000000 80 //