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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000428

Rhamnose; LC-ESI-ITFT; MS2; CE 46 eV; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000428
RECORD_TITLE: Rhamnose; LC-ESI-ITFT; MS2; CE 46 eV; [M+Na]+
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: L-Rhamnose
CH$NAME: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CH$COMPOUND_CLASS: Natural Product; Sugar
CH$FORMULA: C6H12O5
CH$EXACT_MASS: 164.06848
CH$SMILES: C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O
CH$IUPAC: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1
CH$LINK: CAS 3615-41-6
CH$LINK: CHEBI 16055
CH$LINK: CHEMSPIDER 18150
CH$LINK: COMPTOX DTXSID7042647
CH$LINK: INCHIKEY PNNNRSAQSRJVSB-BXKVDMCESA-N
CH$LINK: KEGG C01684
CH$LINK: PUBCHEM CID:19233

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 46eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.07 s

MS$FOCUSED_ION: PRECURSOR_M/Z 187.05770
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+

PK$SPLASH: splash10-000i-0900000000-c17a9df600308d9b31be
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  52.552261 1063.898193 5
  52.66082 1070.189941 5
  53.66832 1333.677979 6
  53.960815 1050.417603 5
  54.949978 1065.252808 5
  65.808975 957.7677 4
  67.574722 994.64624 4
  77.703491 1223.482178 5
  90.50631 1115.618042 5
  95.257744 1165.529053 5
  109.70903 1486.191772 6
  116.886497 1200.878418 5
  124.748505 1312.836426 6
  127.036484 10744.814453 47
  149.197266 1063.928955 5
  161.373352 1263.51001 5
  169.047607 11806.691406 51
  173.884705 1202.527344 5
  187.057953 230653.046875 999
  188.061371 5685.792969 25
  197.535629 1040.471802 5
  250.868149 981.467651 4
  251.264893 1159.843384 5
  253.610733 1316.305786 6
  292.49704 1209.184204 5
  292.795685 1170.438965 5
  298.673859 1119.778687 5
  300.672485 1326.791138 6
  409.224976 1110.509521 5
  410.438049 1182.496948 5
  536.901489 1333.81897 6
  568.578613 1082.050171 5
  653.670959 1102.088013 5
//

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