MassBank Record: CE000507



 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000507
RECORD_TITLE: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 60.0 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$NAME: 3-Hydroxypropyl-Glucosinolate CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60.0eV AC$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 148.147 s
MS$FOCUSED_ION: PRECURSOR_M/Z 376 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9003000000-e92bd87bbbb3ea801889 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 74.99157 186729.890625 258 79.95787 38418.039062 53 95.952744 214526.0 296 96.960403 723857.0 999 134.028458 30384.636719 42 179.997696 25522.472656 35 195.034134 15678.070312 22 259.013733 34769.152344 48 274.990601 33896.125 47 376.038788 400501.40625 553 377.041687 44508.269531 61 //