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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)

ACCESSION: KNA00220
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS2; m/z:175.06; 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//

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