ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000508
RECORD_TITLE: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 80.0 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$NAME: 3-Hydroxypropyl-Glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C₁₀H₁₉NO₁₀S₂
CH$EXACT_MASS: 377.04504
CH$SMILES: [H]OC([H])([H])C([H])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1
CH$IUPAC: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+
CH$LINK: PUBCHEM CID:25245521
CH$LINK: INCHIKEY WIGYSAIZPJAWDF-IZZDOVSWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80.0eV
AC$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 146.351 s

MS$FOCUSED_ION: PRECURSOR_M/Z 376
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-2c5141f23725a08114a7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.014496 18944.085938 14
  74.99157 710368.375 515
  79.957863 113068.3125 82
  80.965744 23047.679688 17
  85.030106 19517.453125 14
  95.952721 880864.625 638
  96.94632 18481.662109 13
  96.960396 1378355.25 999
  101.024818 17249.835938 13
  134.02858 79949.171875 58
  179.997864 43560.621094 32
  195.033188 14854.955078 11
  259.013641 55528.5 40
  274.990906 54288.046875 39
  299.06842 23723.232422 17
  376.039185 70190.632812 51
//