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MassBank Record: CE000548

3-Methylthiopropyl-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: CE000548
RECORD_TITLE: 3-Methylthiopropyl-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$NAME: 3-Methylthiopropyl-Glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C11H21NO9S3
CH$EXACT_MASS: 407.03784
CH$SMILES: [H]OC([H])(C([H])(CO)1)C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])O1
CH$IUPAC: InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+
CH$LINK: INCHIKEY ZCZCVJVUJGULMO-KPKJPENVSA-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 397.107 s

MS$FOCUSED_ION: PRECURSOR_M/Z 406
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-7e5a7f577632e5fabd72
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  71.014366 9940.6875 7
  74.768578 9862.821289 7
  74.991577 393510.59375 294
  79.957878 109532.296875 82
  80.965637 21663.599609 16
  85.029938 13477.097656 10
  95.952736 718150.0 536
  96.918701 13038.40918 10
  96.946587 9404.941406 7
  96.960396 1337357.5 999
  96.969337 9155.290039 7
  96.97435 12539.844727 9
  97.001961 10890.675781 8
  101.02475 14790.570312 11
  127.924301 10834.499023 8
  138.97113 10826.423828 8
  164.021317 50412.1875 38
  212.972366 27508.951172 21
  259.013184 60773.296875 45
  274.990448 41350.335938 31
  291.618744 12128.337891 9
  299.072662 17948.220703 13
  406.031586 49955.351562 37
//

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