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MassBank Record: CE000400

Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-

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

ACCESSION: CE000400
RECORD_TITLE: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 75.0 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_METHOD HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75.0eV
AC$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 819.852 s

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

PK$SPLASH: splash10-0002-9400000000-0aedc97f07fdf794a4cc
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  74.760063 10625.057617 6
  74.991592 280430.25 155
  79.957916 183736.8125 102
  80.966003 22256.957031 12
  84.045929 16454.900391 9
  85.029961 16627.236328 9
  93.03463 13298.441406 7
  95.946312 9290.119141 5
  95.952728 858315.4375 475
  95.966423 11309.304688 6
  96.918716 12830.448242 7
  96.94738 18704.226562 10
  96.960419 1805125.5 999
  96.969307 15190.228516 8
  96.974495 20990.283203 12
  97.001442 10282.664062 6
  101.02475 10455.513672 6
  116.017967 75487.375 42
  121.012901 10230.818359 6
  121.029877 897963.25 497
  122.033089 64678.835938 36
  127.924675 11601.702148 6
  128.931992 12644.089844 7
  132.012955 10571.667969 6
  138.971069 29292.494141 16
  164.968994 26381.578125 15
  179.997589 42785.726562 24
  195.974762 390172.78125 216
  196.978455 15351.231445 8
  241.002426 14171.141602 8
  259.013519 86701.320312 48
  274.990265 42796.175781 24
  291.565155 13553.402344 8
  299.042786 23004.726562 13
//

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