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MassBank Record: KNA00453

Ribitol; LC-ESI-ITFT; MS2; m/z:153.08; POS

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

ACCESSION: KNA00453
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS2; m/z:153.08; POS
DATE: 2016.01.19 (Created 2009.11.18, 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 5.051152 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 135.007584
MS$FOCUSED_ION: PRECURSOR_M/Z 153.08

PK$SPLASH: splash10-000i-0900000000-c7e6bce3675a8cd1566b
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.011864 175.576889 6
  69.041397 106.415154 4
  71.069862 112.025681 4
  99.018021 2023.372314 71
  109.071228 23.293116 1
  112.058487 43.281723 2
  117.073792 2990.437744 106
  132.623764 16.237000 1
  135.007584 28299.250000 999
//

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