MassBank Record: CE000510



 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000510
RECORD_TITLE: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 55.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55.0eV AC$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 147.607 s
MS$FOCUSED_ION: PRECURSOR_M/Z 376 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-002b-9006000000-c07e6c9676eb4b466586 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 74.991653 192304.921875 216 79.957977 38593.042969 43 95.95285 212795.359375 239 96.960526 890015.5 999 134.028519 36942.363281 41 179.997925 30160.019531 34 195.033905 19902.880859 22 198.00824 13993.515625 16 259.01358 40902.863281 46 274.990845 37085.816406 42 376.039185 845643.4375 949 377.042236 99143.453125 111 //