ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000310
RECORD_TITLE: Glucoiberin; 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$NAME: Glucoiberin
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C₁₁H₂₁NO₁₀S₃
CH$EXACT_MASS: 423.03276
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1
CH$IUPAC: InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1
CH$LINK: PUBCHEM CID:9548621
CH$LINK: INCHIKEY PHYYADMVYQURSX-WWFIZPDBSA-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 171.256 s

MS$FOCUSED_ION: PRECURSOR_M/Z 422
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9101100000-cee95ab59914072ecdb5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  74.768318 2268.387939 5
  74.991669 54027.726562 124
  79.958061 18074.798828 41
  80.965759 2434.814209 6
  85.030182 3620.603271 8
  95.952873 188123.078125 430
  96.918861 3555.425049 8
  96.947876 3612.043945 8
  96.960556 436656.3125 999
  96.97464 4161.174805 10
  97.001709 2764.730957 6
  97.959816 2416.371826 6
  98.956123 2979.098145 7
  111.93029 2993.369873 7
  116.018074 2685.297119 6
  128.932831 12396.418945 28
  145.051666 2426.017822 6
  161.98735 7081.150391 16
  164.002899 7217.01709 17
  168.95076 2394.24585 5
  180.016602 16697.566406 38
  195.033768 4142.363281 9
  195.975037 46199.21875 106
  227.025024 4589.199707 10
  228.967102 5146.162109 12
  243.996338 2219.821289 5
  259.013824 25504.792969 58
  274.991028 14227.735352 33
  290.985535 2704.932373 6
  299.072083 4492.912598 10
  342.068817 3984.321777 9
  358.028473 119910.757812 274
  359.031525 15980.147461 37
  407.003754 16475.472656 38
  422.027039 92452.445312 212
  423.030273 13193.529297 30
  424.018982 2032.123779 5
//