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MassBank Record: MSBNK-BGC_Munich-RP021913

Biotin; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BGC_Munich-RP021913
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
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$EXACT_MASS: 244.0882
CH$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$LINK: CHEMSPIDER 149962
CH$LINK: COMPTOX DTXSID7022679

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.796 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 243.0814
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0809
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$SPLASH: splash10-00xr-9000000000-b9063c0e128fea41993d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0256 68 409
  68.0144 70 421
  68.0506 132 794
  71.992 94 565
  74.0069 166 999
  82.0168 48 288
  92.0515 28 168
  95.026 56 337
  97.0407 50 300
  103.0578 30 180
  215.0003 30 180
//

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