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) \n

ACCESSION: KNA00452
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS2; m/z:135.07; POS
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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: OCC([H])(O)C([H])(O)C([H])(O)CO 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: KEGG C00474 CH$LINK: KNAPSACK C00001171 CH$LINK: NIKKAJI J6.033J CH$LINK: PUBCHEM 3757 CH$LINK: INCHIKEY HEBKCHPVOIAQTA-ZXFHETKHSA-N
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$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$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 //