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MassBank Record: CE000528

4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CE000528
RECORD_TITLE: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 75.0 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_METHOD HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75.0eV
AC$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 698.572 s

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

PK$SPLASH: splash10-0002-9000000000-3584eb502ded8b953a19
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  71.014313 1423.645508 6
  74.768196 1665.981323 8
  74.991554 42926.15625 195
  79.957848 22265.802734 101
  80.965675 1862.738892 8
  85.029778 2235.428711 10
  95.93895 1475.121216 7
  95.952728 158700.84375 720
  95.966499 1455.885254 7
  96.918625 1793.733643 8
  96.946793 2324.93335 11
  96.951485 1211.096558 5
  96.960403 220237.640625 999
  96.974281 2056.177979 9
  97.002136 1477.481689 7
  97.960251 1206.489136 5
  101.025154 1670.632812 8
  127.925064 1636.556519 7
  138.970886 2465.959473 11
  235.055405 5949.213867 27
  259.013428 7619.470703 35
  274.990265 6289.068848 29
  291.585022 1468.812012 7
  299.072479 2644.548096 12
  477.072601 1460.442017 7
//

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