ACCESSION: MSBNK-RIKEN-PR100886
RECORD_TITLE: Gluconasturtiin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K-2H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2013.08.28)
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$NAME: Gluconasturtiin
CH$NAME: Gluconasturcin
CH$NAME: 2-Phenethylglucosinolate
CH$COMPOUND_CLASS: Glucosinolate
CH$FORMULA: C₁₅H₂₁NO₉S₂
CH$EXACT_MASS: 423.06577
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1SC(CCc(c2)cccc2)=NOS(O)(=O)=O
CH$IUPAC: InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1
CH$LINK: CAS 499-30-9
CH$LINK: CHEMSPIDER 7827541
CH$LINK: KEGG C08417
CH$LINK: KNAPSACK C00007350
CH$LINK: PUBCHEM CID:9548618
CH$LINK: INCHIKEY CKIJIGYDFNXSET-MFIRQCQASA-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_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$FOCUSED_ION: DERIVATIVE_FORM C15H21NO9S2.K.H2O
MS$FOCUSED_ION: DERIVATIVE_MASS 479.57
MS$FOCUSED_ION: PRECURSOR_M/Z 460.01385
MS$FOCUSED_ION: PRECURSOR_TYPE [M+K-2H]-

PK$SPLASH: splash10-000t-4590000000-4bf75aa8fbe9e622e280
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  63.9636 6.333 251
  79.9577 3.929 156
  96.9582 1.987 79
  134.9123 15.95 632
  297.9560 25.2 999
  460.0139 1.864 74
//