MassBank Record: CE000329



 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000329
RECORD_TITLE: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]-
DATE: 2016.01.19 (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$MASS_SPECTROMETRY: COLLISION_ENERGY 50.0eV AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH) AC$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 1176.91 s
MS$FOCUSED_ION: PRECURSOR_M/Z 476 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-002b-9010400000-67099c43873bc21acf88 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 74.766457 12282.692383 9 74.991531 94993.71875 68 79.957878 64866.6875 47 85.029984 15294.700195 11 95.952675 247612.71875 178 96.946709 17705.521484 13 96.960419 1388128.0 999 96.973999 11679.033203 8 109.693298 8056.663086 6 128.933258 9347.15625 7 145.0513 10328.012695 7 195.035461 10516.120117 8 227.023315 26080.992188 19 234.099701 33321.746094 24 259.013153 52116.207031 38 274.990814 49330.960938 36 283.052551 9251.609375 7 290.985413 15586.158203 11 291.597046 13279.296875 10 299.063721 31449.134766 23 468.449249 7824.34375 6 476.10968 861488.1875 620 477.112396 146445.265625 105 //