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MassBank Record: CE000322

8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]-

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

ACCESSION: CE000322
RECORD_TITLE: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 85.0 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$NAME: 8-Methylthiooctyl glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C16H31NO9S3
CH$EXACT_MASS: 477.11609
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1
CH$IUPAC: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1
CH$LINK: PUBCHEM CID:44237373
CH$LINK: INCHIKEY CWOJBEDMJKZKAB-STPBKMPXSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 85.0eV
AC$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 1171.31 s

MS$FOCUSED_ION: PRECURSOR_M/Z 476
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-9ee67e40af0c3fdafc5a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  71.014008 8800.949219 6
  74.766777 11530.605469 8
  74.991508 146885.65625 108
  79.957848 101271.15625 75
  80.965393 16606.460938 12
  85.029839 13847.665039 10
  95.910683 8791.671875 6
  95.938797 10276.164062 8
  95.952499 859889.125 633
  95.964516 9516.386719 7
  96.918716 9645.383789 7
  96.946358 16728.541016 12
  96.951561 12534.822266 9
  96.960197 1357046.125 999
  96.972359 13705.78125 10
  97.001312 9270.368164 7
  101.024857 11763.064453 9
  127.925049 13801.915039 10
  128.9319 8029.461426 6
  138.970642 22968.291016 17
  219.087921 11353.816406 8
  234.099976 33100.746094 24
  259.013 50464.625 37
  274.98996 28013.787109 21
  283.050842 11140.141602 8
  291.539673 10396.087891 8
  299.068237 20473.796875 15
//

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