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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000403

Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000403
RECORD_TITLE: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-
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$NAME: Glucomalcomiin
CH$NAME: Glucomalcommin
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C17H23NO11S2
CH$EXACT_MASS: 481.07125
CH$SMILES: OCC([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1
CH$IUPAC: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+
CH$LINK: PUBCHEM CID:25244201
CH$LINK: INCHIKEY CGAALQATDWOQFD-LDADJPATSA-N

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 NEGATIVE
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 HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70.0eV
AC$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 819.549 s

MS$FOCUSED_ION: PRECURSOR_M/Z 480
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9400000000-d03425aeb0e9da83b663
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  50.533695 10195.90918 5
  53.172901 9898.657227 5
  53.768009 10082.257812 5
  56.906857 10666.660156 5
  59.066319 9267.335938 5
  68.631775 10312.661133 5
  70.829956 9965.177734 5
  71.590637 10803.101562 5
  74.62104 10407.967773 5
  74.764618 22268.78125 11
  74.991524 239386.234375 121
  79.111931 12808.844727 6
  79.957901 177547.15625 90
  80.96537 19864.208984 10
  84.274048 12779.323242 6
  85.030067 18049.962891 9
  89.026161 11220.697266 6
  91.704941 9838.93457 5
  95.952652 832547.125 422
  95.966873 15908.517578 8
  96.947853 13189.790039 7
  96.960373 1972422.625 999
  96.968399 19144.966797 10
  96.974236 20916.066406 11
  97.002579 15147.05957 8
  102.9412 10678.164062 5
  105.912682 11295.054688 6
  116.017952 66618.054688 34
  116.724174 10128.591797 5
  120.583366 13093.847656 7
  121.029808 986209.75 499
  122.033134 26243.355469 13
  127.923492 13097.030273 7
  128.931259 14386.074219 7
  138.971527 16088.083008 8
  164.969254 16685.761719 8
  171.909882 11127.276367 6
  176.432678 12895.282227 7
  179.997757 68310.867188 35
  193.692429 11029.981445 6
  195.97467 571415.0625 289
  200.985153 21599.582031 11
  227.348862 11398.756836 6
  241.001633 24224.742188 12
  259.01297 117741.148438 60
  274.99054 70705.53125 36
  286.551392 10295.520508 5
  287.007416 12683.128906 6
  291.586395 20851.761719 11
  296.631134 11401.380859 6
  299.059998 51740.75 26
  331.173492 10277.842773 5
  340.649994 10912.800781 6
  343.770081 10707.875 5
  358.028381 19558.890625 10
  402.006561 12041.135742 6
  414.644562 11484.254883 6
  427.757477 12711.544922 6
  446.685303 12218.256836 6
  480.063446 14358.042969 7
  486.948059 11354.603516 6
  505.872772 11313.025391 6
  507.090332 12922.083984 7
  511.43222 10958.504883 6
  542.727234 14639.394531 7
//

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