ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000531
RECORD_TITLE: 4-Methoxy-3-indolylmethyl 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$NAME: 4-Methoxy-3-indolylmethyl glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C₁₇H₂₂N₂O₁₀S₂
CH$EXACT_MASS: 478.07159
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1
CH$IUPAC: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1
CH$LINK: PUBCHEM CID:656562
CH$LINK: INCHIKEY IIAGSABLXRZUSE-UFRBAHOGSA-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 697.351 s

MS$FOCUSED_ION: PRECURSOR_M/Z 477
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-24f89af545e9f51d6ecd
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  71.014244 1294.21521 5
  74.764008 1454.314941 5
  74.991524 48092.097656 178
  79.957878 25356.150391 94
  80.965935 2269.337646 8
  85.030014 3326.003662 12
  95.91198 1444.880981 5
  95.940094 1503.847656 6
  95.952721 178324.5 660
  95.966492 1912.824829 7
  95.993965 1082.321289 4
  96.918945 2263.74707 8
  96.947601 2129.021729 8
  96.951866 1733.002197 6
  96.960381 270015.9375 999
  96.974419 2994.991455 11
  97.00206 2022.288818 7
  97.959862 1754.343628 6
  98.955994 1353.639038 5
  101.024803 1859.673706 7
  127.924606 2206.98877 8
  128.932205 1988.821045 7
  138.971588 1925.52356 7
  188.108124 1102.938965 4
  202.033997 1112.308594 4
  235.055283 8318.154297 31
  259.013367 8719.512695 32
  274.990356 9420.02832 35
  284.005707 1355.144043 5
  291.633148 1622.352905 6
  299.057739 3037.607178 11
  477.06369 3109.90332 12
//