MassBank Record: RP021902



 Biotin; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP021902
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 219

CH$NAME: Biotin CH$NAME: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H16N2O3S CH$EXACT_MASS: 244.08816 CH$SMILES: O=C1N[C@@H]2[C@@H](SC[C@@H]2N1)CCCCC(=O)O 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 D00029 CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: CHEMSPIDER 149962
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.811 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 245.095 MS$FOCUSED_ION: PRECURSOR_M/Z 245.0954 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-004i-0090000000-a6ba87552e154d5f7cda PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 61.0158 134 1 76.9685 162 1 81.1274 148 1 97.0101 278 2 97.0392 1712 12 100.0217 178 1 105.0453 150 1 105.0701 192 1 109.0625 138 1 111.0262 212 1 115.0569 150 1 123.0266 436 3 125.041 168 1 132.105 154 1 149.043 256 1 151.0868 248 1 165.9883 162 1 166.0685 1652 12 167.0514 1414 10 167.0683 240 1 168.0584 158 1 175.0843 174 1 182.0619 246 1 184.0786 1482 11 185.0805 200 1 192.046 578 4 193.0999 238 1 194.0869 138 1 199.0897 2386 18 200.0924 222 1 209.0744 3336 25 210.057 200 1 211.0672 162 1 227.0844 131928 999 228.0876 14642 110 230.0851 442 3 245.0945 4484 33 //