MassBank MassBank Search Contents Download

MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000551

3-Methylthiopropyl-Glucosinolate; 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: MSBNK-MPI_for_Chemical_Ecology-CE000551
RECORD_TITLE: 3-Methylthiopropyl-Glucosinolate; 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$NAME: 3-Methylthiopropyl-Glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C11H21NO9S3
CH$EXACT_MASS: 407.03784
CH$SMILES: [H]OC([H])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1
CH$IUPAC: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+
CH$LINK: INCHIKEY ZCZCVJVUJGULMO-KPKJPENVSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70.0eV
AC$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 396.741 s

MS$FOCUSED_ION: PRECURSOR_M/Z 406
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-32ad085793462e3f8f4b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  71.014557 9109.682617 7
  74.99144 369788.5625 267
  79.957771 100521.210938 73
  80.965698 19914.607422 14
  85.029716 19208.216797 14
  95.952568 638297.5625 462
  95.959564 9625.339844 7
  96.919724 9830.769531 7
  96.946373 12244.428711 9
  96.952118 12240.657227 9
  96.960274 1381165.75 999
  96.967415 20769.419922 15
  96.972427 10129.054688 7
  127.924065 9831.479492 7
  164.021072 60156.734375 44
  195.032898 11856.359375 9
  209.990463 10258.179688 7
  212.972076 22525.861328 16
  259.013092 73652.21875 53
  274.989868 51694.0625 37
  291.624207 14870.146484 11
  299.070343 23460.730469 17
  406.030792 115690.34375 84
//

Imprint Feedback
system version 2.2.5

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo