ACCESSION: MSBNK-NAIST-KNA00217
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 5.012830 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 153.075684
PK$SPLASH: splash10-0udi-0901000000-d9b96cd7b89137d6cbe6
PK$NUM_PEAK: 330
PK$PEAK: m/z int. rel.int.
100.047172 18267.238281 2
100.111848 176013.640625 21
101.095891 18277.884766 2
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117.054510 832406.375000 101
117.056424 10231.572266 1
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118.086052 12204.155273 1
118.942400 5074.839844 1
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125.533627 9619.677734 1
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135.065165 3995272.500000 482
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//
