MassBank Record: FIO00018



 Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00018
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (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_30eV_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 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 227.085000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0940000000-54c1616d9935143625fc PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 97.039800 3011.000000 139 98.096700 260.000000 12 100.021900 295.000000 14 101.042400 233.000000 11 105.070000 1896.000000 87 107.085800 362.000000 17 108.080900 501.000000 23 111.026400 487.000000 22 112.022000 290.000000 13 113.042300 652.000000 30 115.057000 642.000000 30 120.080900 249.000000 11 121.065100 534.000000 25 122.096600 686.000000 32 123.026600 4935.000000 227 124.029100 262.000000 12 125.042100 911.000000 42 131.027700 345.000000 16 132.081000 276.000000 13 133.065100 551.000000 25 136.075800 226.000000 10 138.001100 376.000000 17 139.057900 4689.000000 216 143.027600 938.000000 43 148.076000 400.000000 18 149.042200 1153.000000 53 150.091600 752.000000 35 151.086700 1503.000000 69 153.102700 650.000000 30 154.068900 360.000000 17 155.027800 387.000000 18 156.084500 975.000000 45 163.086600 473.000000 22 164.053500 326.000000 15 165.102400 596.000000 27 166.068700 5179.000000 238 167.052700 4670.000000 215 168.056300 482.000000 22 181.097400 381.000000 18 182.063700 1073.000000 49 184.079200 4736.000000 218 185.075600 1281.000000 59 186.075700 322.000000 15 192.047800 1291.000000 59 193.097500 324.000000 15 199.090000 5761.000000 265 200.093100 568.000000 26 201.086600 275.000000 13 209.074500 2884.000000 133 210.058600 347.000000 16 227.085000 21715.000000 999 228.087900 2234.000000 103 229.081500 917.000000 42 //