ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000308
RECORD_TITLE: Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 65.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65.0eV
AC$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 172.115 s

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

PK$SPLASH: splash10-0002-9101000000-e60c4086e2888e6a1651
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  74.764725 2268.906494 5
  74.991508 73219.992188 146
  79.957832 24224.009766 48
  80.965683 4207.854004 8
  85.029625 4371.120117 9
  95.939911 2154.785889 4
  95.95266 236782.921875 473
  95.959282 3188.21167 6
  96.918694 4008.308105 8
  96.946404 5021.831543 10
  96.952469 3897.492676 8
  96.96032 500032.28125 999
  96.974289 4354.64209 9
  97.001343 3221.005127 6
  97.959412 3229.695801 6
  101.024689 2803.821289 6
  111.929901 2628.397461 5
  116.017693 3545.400879 7
  128.932587 12210.257812 24
  135.971069 2736.563477 5
  138.971146 2415.346436 5
  161.986755 6571.588867 13
  163.061188 2221.265137 4
  164.002625 11294.167969 23
  168.951294 2558.839111 5
  180.015945 18795.035156 38
  195.032928 3801.852539 8
  195.974548 56244.277344 112
  211.970078 3651.124268 7
  227.024643 2470.31665 5
  228.966843 6328.20752 13
  259.013458 27357.990234 55
  274.990601 17657.529297 35
  290.983917 2403.104004 5
  291.63443 3051.76001 6
  299.059174 5268.52002 11
  342.070709 3502.114258 7
  358.027679 103929.914062 208
  359.030304 12904.896484 26
  407.00296 16539.046875 33
  408.003601 2389.100342 5
  422.026398 52733.738281 105
  423.028595 6803.093262 14
//