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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)

ACCESSION: KNA00454
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS2; m/z:176.10; 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 5.055590 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//

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