MassBank Record: PR100435



 (2R)-2-Hydroxy-2-phenethylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100435
RECORD_TITLE: (2R)-2-Hydroxy-2-phenethylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K]+
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (2R)-2-Hydroxy-2-phenethylglucosinolate CH$NAME: Glucosibarin CH$COMPOUND_CLASS: Glucosinolate CH$FORMULA: C15H21NO10S2 CH$EXACT_MASS: 439.06069 CH$SMILES: OCC(O1)C(O)C(O)C(O)C1SC(=NOS(O)(=O)=O)CC(O)c(c2)cccc2 CH$IUPAC: InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+/t9-,10-,12-,13+,14-,15+/m1/s1 CH$LINK: CAS 155450-31-0 CH$LINK: INCHIKEY GAPDDBFHNYHZIS-LXFDRBQGSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DATE 2008.07.28 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: DERIVATIVE_FORM C15H21NO10S2.K.H2O MS$FOCUSED_ION: DERIVATIVE_MASS 495.57 MS$FOCUSED_ION: PRECURSOR_M/Z 478.02437 MS$FOCUSED_ION: PRECURSOR_TYPE [M+K]+
PK$SPLASH: splash10-006t-9733400000-5490dfd11e28a6142fb4 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 98.9750 18.52 999 99.5089 4.434 239 121.0614 4.181 226 158.9923 10.29 555 160.0013 4.05 218 234.9918 8.877 479 371.9684 8.192 442 477.9909 4.639 250 478.0244 5.856 316 //