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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000202

Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]-

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000202
RECORD_TITLE: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 50.0 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$NAME: Glucoibarin
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C15H29NO10S3
CH$EXACT_MASS: 479.09536
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1
CH$IUPAC: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1
CH$LINK: PUBCHEM CID:44237203
CH$LINK: INCHIKEY LQZALQLZOQQFGM-CMMZSJJMSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50.0eV
AC$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 456.174 s

MS$FOCUSED_ION: PRECURSOR_M/Z 478
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0000900000-c73060a8668367d96820
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  252.036896 2315.485107 6
  259.013489 2356.950195 7
  274.989563 2053.387207 6
  290.985291 3726.29126 10
  291.605316 1516.769165 4
  299.104401 2857.75708 8
  414.089447 93908.28125 260
  463.065125 8675.498047 24
  477.639771 1535.879883 4
  477.934387 2039.099854 6
  478.087494 360194.03125 999
  478.235809 1843.658569 5
  478.545349 1762.232544 5
//

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