MassBank Record: KNA00454



 Ribitol; LC-ESI-ITFT; MS2; m/z:176.10; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00454
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS2; m/z:176.10; 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 5.055590 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 159.020233 MS$FOCUSED_ION: PRECURSOR_M/Z 176.10
PK$SPLASH: splash10-0a4i-0900000000-419f37e184ec82e4c123 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 70.034760 40.262291 1 87.951263 42.401520 1 94.025421 41.419559 1 113.130096 173.612137 2 115.050476 418.958618 6 116.151505 84.110458 1 119.328659 43.564629 1 120.155029 183.288269 3 130.118988 264.619324 4 130.982269 39.789471 1 132.018555 55.660664 1 133.113876 535.103638 8 141.140396 45.050064 1 158.031891 1789.909302 25 159.020233 71165.726563 999 160.172104 76.841927 1 //