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MassBank Record: MSBNK-Fiocruz-FIO00022

Biotin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV

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

ACCESSION: MSBNK-Fiocruz-FIO00022
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
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_20eV_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
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: COMPTOX DTXSID7022679

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 20 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 243.081500
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f6x-0390000000-c209523d36e9a7681f44
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  122.097200 435.000000 77
  156.085700 566.000000 101
  165.103600 277.000000 49
  166.087500 1703.000000 303
  167.090700 171.000000 30
  197.092900 323.000000 57
  199.091300 220.000000 39
  200.075300 3399.000000 605
  201.078500 320.000000 57
  202.071300 136.000000 24
  209.093800 499.000000 89
  243.081500 5614.000000 999
  244.084600 705.000000 125
  245.077300 276.000000 49
//

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