ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000401
RECORD_TITLE: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 55.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55.0eV
AC$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 818.487 s

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

PK$SPLASH: splash10-0002-9500000000-a09cbf5b35fe626dcf59
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  74.765617 15317.044922 7
  74.9916 187367.09375 83
  79.957932 146031.140625 64
  80.965858 16240.736328 7
  84.045929 20333.712891 9
  85.029854 20757.912109 9
  95.952759 536002.5 237
  96.918747 19427.464844 9
  96.945129 21958.328125 10
  96.947418 20690.357422 9
  96.960457 2262359.0 999
  96.969604 13820.389648 6
  96.974556 27566.837891 12
  97.001793 15953.341797 7
  97.959923 10750.577148 5
  116.01796 54149.855469 24
  121.029922 751133.625 332
  122.03344 53102.964844 23
  127.925842 9331.025391 4
  128.931885 10075.84668 4
  132.013733 10925.387695 5
  164.003418 13925.092773 6
  179.997696 140956.390625 62
  188.113876 9341.915039 4
  195.03479 10658.947266 5
  195.974777 871394.6875 385
  196.978607 34010.882812 15
  200.987183 30685.408203 14
  227.024094 11349.322266 5
  241.003448 29017.019531 13
  259.013733 126454.757812 56
  274.990967 76265.109375 34
  287.006439 22827.699219 10
  291.582733 12867.612305 6
  299.063293 32566.699219 14
  302.036011 11964.980469 5
  358.028076 149167.140625 66
  359.029938 14837.258789 7
  480.065613 235064.734375 104
  481.068909 42970.890625 19
//