ACCESSION: MSBNK-RIKEN_ReSpect-PT210790
RECORD_TITLE: Gluconasturtiin, Gluconasturcin, 2-Phenethylglucosinolate, [[3-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] hydrogen sulfate; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Gluconasturtiin
CH$NAME: Gluconasturcin
CH$NAME: 2-Phenethylglucosinolate
CH$NAME: [[3-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] hydrogen sulfate
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C₁₅H₂₁NO₉S₂
CH$EXACT_MASS: 423.461
CH$SMILES: C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
CH$IUPAC: InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)
CH$LINK: CAS 499-30-9
CH$LINK: INCHIKEY CKIJIGYDFNXSET-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 460.01385

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
  297.956 25.2 999
  460.0139 1.864 74
//