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MassBank Record: KNA00218

Ribitol; LC-ESI-ITFT; MS2; m/z:135.07; POS

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

ACCESSION: KNA00218
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS2; m/z:135.07; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Ribitol
CH$NAME: Adonitol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H12O5
CH$EXACT_MASS: 152.06847
CH$SMILES: OC([C@H]([C@H]([C@H](CO)O)O)O)
CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
CH$LINK: CAS 488-81-3
CH$LINK: CHEBI 15963
CH$LINK: CHEMSPIDER 10254628
CH$LINK: INCHIKEY HEBKCHPVOIAQTA-ZXFHETKHSA-N
CH$LINK: KEGG C00474
CH$LINK: KNAPSACK C00001171
CH$LINK: NIKKAJI J6.033J

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.026190 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 117.016785
MS$FOCUSED_ION: PRECURSOR_M/Z 135.07

PK$SPLASH: splash10-014j-8900000000-e69cc8758936cd2cbcea
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  56.952724 156.515167 175
  58.935917 4.820777 5
  69.026291 28.672569 32
  71.043434 23.920780 27
  73.091492 18.901535 21
  75.154556 4.601732 5
  88.090469 1.765734 2
  89.042221 24.749067 28
  90.061195 26.699480 30
  98.956818 665.365234 745
  102.984940 13.065595 15
  106.963074 47.413795 53
  114.013565 16.747732 19
  115.313583 3.716321 4
  117.016785 892.284912 999
  119.139130 4.367261 5
  122.711014 5.009601 6
  123.406754 3.359276 4
  125.021729 2.850339 3
  125.839890 1.548300 2
//

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