ACCESSION: MSBNK-RIKEN_ReSpect-PT110810
RECORD_TITLE: [[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate, p-Hydroxybenzylglucosinolate, Sinalbin; 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$NAME: [[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate
CH$NAME: p-Hydroxybenzylglucosinolate
CH$NAME: Sinalbin
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C₁₄H₁₉NO₁₀S₂
CH$EXACT_MASS: 425.433
CH$SMILES: C1=CC(=CC=C1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O
CH$IUPAC: InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)
CH$LINK: CAS 20196-67-2
CH$LINK: INCHIKEY WWBNBPSEKLOHJU-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 464.00872

PK$SPLASH: splash10-06rt-8349200000-9de44a464c7d5c5e8c28
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  73.0491 3.322 191
  79.018 1.747 101
  90.5217 1.891 109
  98.9775 16.23 934
  99.5125 2.817 162
  107.051 5.15 296
  159.0007 5.904 340
  201.0225 3.069 177
  207.0336 3.371 194
  223.072 2.771 159
  266.9991 1.871 108
  281.054 2.503 144
  301.9485 2.483 143
  314.9557 7.718 444
  384.0537 17.36 999
  464.0087 9.186 529
//