ACCESSION: MSBNK-RIKEN-PR100435
RECORD_TITLE: (2R)-2-Hydroxy-2-phenethylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, 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_MODE 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//