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MassBank Record: KNA00452

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: KNA00452
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS2; m/z:135.07; 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 5.059650 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 117.026672
MS$FOCUSED_ION: PRECURSOR_M/Z 135.07

PK$SPLASH: splash10-014j-7900000000-867bbfc363a4790dadc1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.995621 103.453354 131
  58.758987 3.929962 5
  69.013504 42.975914 55
  71.001785 26.717674 34
  73.113281 4.442134 6
  89.022644 31.120684 39
  90.038239 31.329281 40
  98.898590 501.399811 636
  102.810760 9.560991 12
  106.962616 83.910011 106
  113.894653 2.404901 3
  114.591949 2.407861 3
  117.026672 787.444397 999
  119.267822 3.275971 4
  122.506882 3.277118 4
//

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