ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000582
RECORD_TITLE: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 90.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90.0eV
AC$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 583.444 s

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

PK$SPLASH: splash10-0002-9000000000-a638b0c9711619390857
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  71.013985 17256.462891 14
  74.767845 9868.263672 8
  74.991356 349345.625 281
  79.957619 131687.21875 106
  80.96553 14323.263672 12
  85.029861 9489.96875 8
  95.912323 8701.890625 7
  95.938484 11654.373047 9
  95.952431 1102582.5 887
  95.959312 13383.204102 11
  95.964119 11265.577148 9
  95.967735 6827.501465 5
  95.993156 8594.415039 7
  96.918274 9360.662109 8
  96.94619 9882.270508 8
  96.951744 14153.128906 11
  96.960106 1241659.625 999
  96.972343 8586.481445 7
  96.976105 8740.856445 7
  97.001266 6800.429688 5
  101.024284 6949.945312 6
  109.692665 7164.666992 6
  121.002937 7574.149902 6
  127.924706 14390.171875 12
  138.970566 28256.103516 23
  172.022675 16353.02832 13
  205.043854 42106.746094 34
  259.012909 37768.378906 30
  274.990387 11660.804688 9
  291.615997 12811.086914 10
  299.072327 22934.847656 18
  428.724335 6799.530273 5
//