ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000584
RECORD_TITLE: Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 80.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80.0eV
AC$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 582.736 s

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

PK$SPLASH: splash10-0002-9000000000-2c6defe07f0424391ff8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  71.013725 7470.520508 6
  73.983284 7081.621094 6
  74.767281 12367.240234 10
  74.991356 331022.0625 259
  79.957657 126773.578125 99
  80.965271 16691.488281 13
  83.013214 6735.504395 5
  85.029991 10528.353516 8
  95.911469 8007.625977 6
  95.93882 11770.921875 9
  95.952461 984197.0 771
  95.966133 15534.80957 12
  96.946411 19124.398438 15
  96.960175 1275470.75 999
  96.972488 17702.085938 14
  97.001686 9636.600586 8
  101.024971 6797.234375 5
  127.924263 8720.223633 7
  138.970993 18079.451172 14
  165.009491 6806.765137 5
  172.022171 19944.53125 16
  205.044128 68183.25 53
  259.013214 46371.925781 36
  274.990723 24186.71875 19
  291.610413 10946.02832 9
  299.06955 26983.501953 21
  438.163361 7103.597656 6
  447.04953 10066.996094 8
  580.722107 6928.994629 5
  594.85614 6719.271484 5
//