ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000367
RECORD_TITLE: 7-Methylthioheptyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 65.0 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$NAME: 7-Methylthioheptyl glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C₁₅H₂₉NO₉S₃
CH$EXACT_MASS: 463.10044
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1
CH$IUPAC: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1
CH$LINK: PUBCHEM CID:44237368
CH$LINK: INCHIKEY SJHVRBSHKTUXLG-MFIRQCQASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 65.0eV
AC$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 1001.47 s

MS$FOCUSED_ION: PRECURSOR_M/Z 462
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9010000000-2b5c619528037b664cb2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  74.766708 1937.067261 7
  74.991615 14532.387695 53
  79.957878 11414.175781 42
  85.029999 2440.060547 9
  95.952583 79966.023438 294
  96.918098 1896.325073 7
  96.946266 3517.825928 13
  96.951424 2916.332764 11
  96.960167 271670.71875 999
  96.967247 2919.241943 11
  96.975006 2857.459473 11
  97.001831 2120.153564 8
  98.956627 1677.161255 6
  101.024529 1973.282104 7
  127.924431 1903.769653 7
  128.932175 2552.160889 9
  145.050751 1996.902466 7
  220.083664 12249.729492 45
  227.023148 1756.883667 6
  259.012939 13384.319336 49
  269.034393 4821.41748 18
  274.990448 13608.384766 50
  299.066376 3597.390625 13
  462.094116 24939.822266 92
  463.096832 4443.683594 16
//