MassBank Record: FIO00021



 Biotin; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00021
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
DATE: 2016.01.19 (Created 2013.04.05)
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_neg_10eV_000006.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 NEGATIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 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 243.081300 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0090000000-bcffb0dcf77e8fd727a4 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 166.087000 166.000000 11 200.075500 545.000000 35 209.093000 207.000000 13 243.081300 15773.000000 999 244.084100 2013.000000 127 245.077300 773.000000 49 //