ACCESSION: MSBNK-RIKEN_ReSpect-PT110780
RECORD_TITLE: Benzylglucosinolate, Glucotropeolin, Glucotropaeolin, [[2-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: Benzylglucosinolate
CH$NAME: Glucotropeolin
CH$NAME: Glucotropaeolin
CH$NAME: [[2-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Benzyl glucosinolate
CH$FORMULA: C₁₄H₁₉NO₉S₂
CH$EXACT_MASS: 409.434
CH$SMILES: C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
CH$IUPAC: InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)
CH$LINK: CAS 499-26-3
CH$LINK: INCHIKEY QQGLQYQXUKHWPX-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 POSITIVE
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 448.0138

PK$SPLASH: splash10-014j-5209100000-aceb1e729b80600d1a9c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.0551 3.701 165
  98.9797 9.142 408
  99.516 2.118 95
  105.0714 2.85 127
  159.003 5.102 228
  314.9533 4.171 186
  368.066 22.39 999
  448.0138 5.503 246
//