ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000398
RECORD_TITLE: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 60.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60.0eV
AC$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 818.832 s

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

PK$SPLASH: splash10-0002-9500000000-ab668740c56442c28e0d
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  55.535839 10805.449219 5
  71.743187 9532.498047 4
  74.763206 22515.082031 10
  74.991577 218985.34375 98
  79.957954 160781.96875 72
  80.965729 20030.900391 9
  82.049957 9242.459961 4
  84.046234 12369.411133 6
  85.029984 14424.132812 6
  95.952713 663498.5625 297
  95.967598 10188.097656 5
  96.918938 17611.796875 8
  96.946785 30742.582031 14
  96.950005 19337.091797 9
  96.960434 2231344.5 999
  96.973969 19936.800781 9
  97.001793 18220.449219 8
  109.043549 9260.358398 4
  109.415855 11372.692383 5
  113.423882 9210.265625 4
  116.018005 60883.886719 27
  121.029877 848008.9375 380
  122.03334 32335.191406 14
  123.002373 9530.71582 4
  125.567581 10127.223633 5
  132.01387 15438.545898 7
  135.184296 9575.341797 4
  142.825668 9520.439453 4
  146.655304 10277.80957 5
  162.236588 10364.332031 5
  164.076096 9188.640625 4
  164.968658 12109.382812 5
  165.982147 10343.426758 5
  167.843079 10360.271484 5
  178.328018 10854.083008 5
  179.997726 121952.53125 55
  186.677933 10025.501953 4
  188.119492 11646.725586 5
  188.389542 10523.669922 5
  195.974701 826395.3125 370
  196.978256 18978.625 8
  200.98703 28343.451172 13
  216.634003 9227.817383 4
  232.24559 10254.12207 5
  241.004074 22517.298828 10
  259.013306 113978.460938 51
  267.628754 9361.978516 4
  274.990051 73029.265625 33
  284.394043 10379.525391 5
  287.00528 23277.058594 10
  291.573395 17301.994141 8
  299.052826 48845.832031 22
  325.960846 12210.408203 5
  336.844879 9622.636719 4
  357.383179 10562.745117 5
  358.028412 94105.445312 42
  384.98468 11925.880859 5
  387.525391 9128.875 4
  413.278046 11104.000977 5
  434.257568 10443.106445 5
  443.729523 11659.233398 5
  459.052765 10203.333984 5
  480.064789 115768.796875 52
  481.067352 18844.736328 8
  482.426483 9837.647461 4
  489.339325 11651.28125 5
  524.868103 9774.044922 4
  574.09845 10880.589844 5
  596.220825 13310.391602 6
//