ACCESSION: MSBNK-RIKEN_ReSpect-PT210810
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: 2008.07.29
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$NAME: [[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate
CH$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 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 461.99312

PK$SPLASH: splash10-0002-6490100000-c2b6fb55ce6cb6a596cb
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.9778 10.21 72
  63.9642 8.963 63
  95.9529 47.83 336
  96.9609 47.48 333
  131.038 27.94 196
  134.9173 32.45 228
  192.8921 22.22 156
  210.9162 15.48 109
  299.9421 142.3 999
  461.9931 32.9 231
//