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MassBank Record: CE000521

3-Hydroxypropyl-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)

ACCESSION: CE000521
RECORD_TITLE: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 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_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$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$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 147.049 s

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

PK$SPLASH: splash10-004i-4009000000-cc0a6f4884e6f289d524
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  74.770248 13125.84375 7
  74.991615 69269.25 35
  79.957893 21589.101562 11
  95.952713 132353.625 66
  96.96048 812934.1875 407
  134.028702 32739.935547 16
  179.997635 29100.400391 15
  195.03331 25850.566406 13
  198.007446 23569.734375 12
  259.013245 44652.269531 22
  274.990387 34128.964844 17
  291.648285 14486.800781 7
  299.086761 24356.330078 12
  376.038757 1997516.625 999
  377.041504 54104.667969 27
//

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