MassBank MassBank Search Contents Download

MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000593

Indolylmethyl glucosinolate; 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-CE000593
RECORD_TITLE: Indolylmethyl glucosinolate; 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$NAME: Indolylmethyl glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C16H20N2O9S2
CH$EXACT_MASS: 448.06102
CH$SMILES: OCC([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1
CH$IUPAC: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+
CH$LINK: PUBCHEM CID:9601101
CH$LINK: INCHIKEY DNDNWOWHUWNBCK-LDADJPATSA-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 588.087 s

MS$FOCUSED_ION: PRECURSOR_M/Z 447
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9010300000-417cc0a1a594a6ea4504
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  57.378933 6902.962402 5
  74.764816 13376.53418 9
  74.991417 125172.40625 88
  79.957726 59300.808594 42
  80.965469 8409.890625 6
  85.029663 12166.415039 9
  87.098167 7680.854004 5
  95.952538 424884.21875 297
  96.947563 12393.691406 9
  96.960258 1426946.5 999
  96.969322 11168.464844 8
  96.97403 15377.351562 11
  109.188332 7619.850098 5
  113.312195 8194.84668 6
  119.034584 7078.433594 5
  121.955574 14353.142578 10
  128.931091 8199.123047 6
  140.973404 6738.664551 5
  145.051834 11480.036133 8
  150.27623 7235.08252 5
  155.289764 7416.905762 5
  157.316162 7199.387695 5
  163.062134 10384.955078 7
  168.217194 7052.961914 5
  172.022491 11478.526367 8
  188.411697 8875.844727 6
  195.035004 11229.657227 8
  205.044373 63154.085938 44
  227.021851 16446.425781 12
  229.810699 7445.222168 5
  253.995636 11435.599609 8
  258.136841 6760.425781 5
  259.013214 76026.164062 53
  274.990662 58862.890625 41
  290.984619 28588.835938 20
  291.586212 16431.021484 12
  299.059692 30780.876953 22
  313.716827 6968.050781 5
  334.501129 7041.546387 5
  334.960602 8673.34668 6
  368.488708 8649.232422 6
  370.023529 6925.435059 5
  378.304199 7996.289551 6
  417.507416 7119.735352 5
  446.092438 6981.87207 5
  446.731262 8599.976562 6
  447.053772 834205.3125 584
  448.056122 79398.546875 56
  470.933807 7467.148926 5
  510.965576 7682.136719 5
  513.994446 6984.506836 5
  515.839539 8248.112305 6
//

Imprint Feedback
system version 2.2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo