MassBank Record: KNA00220



 Ribitol; LC-ESI-ITFT; MS2; m/z:175.06; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00220
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS2; m/z:175.06; POS
DATE: 2016.01.19 (2009.11.17, 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 5.030595 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 131.990402 MS$FOCUSED_ION: PRECURSOR_M/Z 175.06
PK$SPLASH: splash10-001i-1900000000-67203d89ca337c3cd9d1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 57.086388 4.841193 5 57.853607 4.377390 4 86.070274 5.345752 5 87.953087 330.693481 324 90.095642 1.548720 2 99.080307 2.304766 2 99.707092 3.494740 3 105.052628 1.753559 2 106.253433 16.975277 17 107.200974 3.730182 4 112.080627 2.416777 2 113.083679 8.344552 8 115.997528 2.045064 2 117.968094 102.632301 101 119.039963 48.589054 48 122.073349 45.079487 44 129.475998 9.728081 10 130.106445 333.937866 328 131.990402 1018.481262 999 133.130463 311.273804 305 134.125504 2.410865 2 138.945114 3.943852 4 142.081726 3.172188 3 144.081451 25.383076 25 145.262344 155.002975 152 146.146652 169.905701 167 147.197952 27.867058 27 157.064087 22.400515 22 157.973755 36.540989 36 159.146118 265.892761 261 160.210220 115.256874 113 171.972488 4.404329 4 174.077774 14.368131 14 175.132492 16.623360 16 //