ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000588
RECORD_TITLE: 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$NAME: Indolylmethyl glucosinolate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70.0eV
AC$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 585.073 s

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

PK$SPLASH: splash10-0002-9000000000-23f70d1ab75b41bb1737
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  71.014336 7837.97168 5
  74.991508 276845.28125 190
  79.957817 122403.179688 84
  80.965668 12207.882812 8
  85.030022 17248.759766 12
  95.912277 8063.074219 6
  95.939163 8020.614258 5
  95.945892 11309.180664 8
  95.952675 862871.3125 591
  95.966301 8977.948242 6
  96.919205 12582.274414 9
  96.946266 15074.066406 10
  96.950783 9198.181641 6
  96.960312 1458816.875 999
  96.969269 10360.239258 7
  96.974068 14000.286133 10
  97.001953 14828.907227 10
  97.948227 7377.706055 5
  97.959221 7918.75293 5
  98.956001 9496.226562 7
  101.024948 9473.313477 6
  121.954941 6903.469238 5
  127.924629 10927.758789 7
  128.932816 8077.552246 6
  138.970947 10949.832031 7
  172.023056 16438.703125 11
  195.033218 7358.749512 5
  205.044327 79122.046875 54
  206.048187 9312.268555 6
  241.004333 8192.853516 6
  253.996613 7194.369629 5
  259.013367 68554.625 47
  274.990387 45270.875 31
  291.593262 7193.430664 5
  299.073212 11101.00293 8
  447.055573 37175.804688 25
  448.058868 7370.187988 5
//