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MassBank Record: CE000315

Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-

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

ACCESSION: CE000315
RECORD_TITLE: Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 70.0 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_METHOD HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70.0eV
AC$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 172.908 s

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

PK$SPLASH: splash10-0002-9100000000-85210670d001ca642068
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  74.991646 65144.246094 154
  79.957993 23444.730469 55
  80.965828 4423.40918 10
  85.030029 3597.280029 8
  95.952881 233277.40625 551
  95.966911 2462.327148 6
  95.993591 2028.647583 5
  96.919357 3081.105469 7
  96.946404 3484.718262 8
  96.951828 3176.980713 7
  96.960533 423216.03125 999
  96.974754 4612.467285 11
  97.002129 3361.443359 8
  97.948524 2020.245361 5
  97.959824 2298.071045 5
  98.956108 4784.131348 11
  101.024796 3279.058594 8
  111.929932 4498.187988 11
  116.017982 4883.067871 12
  127.925224 3206.465088 8
  128.9328 11017.568359 26
  135.971695 5357.985352 13
  138.971893 2700.936768 6
  161.987259 6525.306152 15
  164.002731 9915.867188 23
  168.95134 3600.715332 8
  180.016327 15483.761719 37
  195.033539 3036.723633 7
  195.974991 52676.640625 124
  211.970596 3093.551025 7
  228.966904 5309.356934 13
  259.014008 22008.169922 52
  274.991119 14054.172852 33
  291.639984 2209.166992 5
  299.078461 3427.15332 8
  342.071716 2117.278076 5
  358.028168 56963.417969 134
  359.033173 6542.077637 15
  407.003662 11147.147461 26
  422.026733 18815.158203 44
  423.028259 2274.780518 5
//

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