MassBank Record: PR100884



 (2R)-2-Hydroxybut-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100884
RECORD_TITLE: (2R)-2-Hydroxybut-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K-2H]-
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$NAME: (2R)-2-Hydroxybut-3-enylglucosinolate CH$NAME: Progoitrin CH$NAME: Glucorapiferin CH$NAME: (R)-2-Hydroxy-3-butenyl-glucosinolate CH$COMPOUND_CLASS: Alkenylglucosinolate CH$FORMULA: C11H19NO10S2 CH$EXACT_MASS: 389.04504 CH$SMILES: C=CC(O)CC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1 CH$IUPAC: InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5-,6-,8-,9+,10-,11+/m1/s1 CH$LINK: CAS 585-95-5 CH$LINK: CHEMSPIDER 7850688 CH$LINK: KEGG C08425 CH$LINK: KNAPSACK C00001486 CH$LINK: PUBCHEM CID:9576240 CH$LINK: INCHIKEY MYHSVHWQEVDFQT-KBHNZSCUSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DATE 2008.07.29 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 C11H19NO10S2.K.H2O MS$FOCUSED_ION: DERIVATIVE_MASS 445.51 MS$FOCUSED_ION: PRECURSOR_M/Z 425.99312 MS$FOCUSED_ION: PRECURSOR_TYPE [M+K-2H]-
PK$SPLASH: splash10-03ea-8690000000-fbb3a47b543b28ad4944 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 63.9656 1.941 183 71.9916 2.059 195 79.9530 1.613 152 95.9553 1.335 126 96.8322 1.521 144 96.9578 8.597 813 98.9543 1.011 96 134.9138 9.064 857 135.9741 2.249 213 161.9234 1.193 113 167.8958 1.15 109 207.9108 6.254 591 245.9359 1.998 189 263.9386 10.57 999 425.9931 1.436 136 //