ACCESSION: MSBNK-RIKEN_ReSpect-PT210710
RECORD_TITLE: [[(3R)-3-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] hydrogen sulfate, (R)-2-Hydroxy-3-butenyl-glucosinolate, Progoitrin, Glucorapiferin, (2R)-2-Hydroxybut-3-enylglucosinolate; 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$NAME: [[(3R)-3-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] hydrogen sulfate
CH$NAME: (R)-2-Hydroxy-3-butenyl-glucosinolate
CH$NAME: Progoitrin
CH$NAME: Glucorapiferin
CH$NAME: (2R)-2-Hydroxybut-3-enylglucosinolate
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C₁₁H₁₉NO₁₀S₂
CH$EXACT_MASS: 389.4
CH$SMILES: C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
CH$IUPAC: InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)
CH$LINK: CAS 585-95-5
CH$LINK: INCHIKEY MYHSVHWQEVDFQT-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 425.99312

PK$SPLASH: splash10-03ea-8690000000-fbb3a47b543b28ad4944
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.9656 1.941 183
  71.9916 2.059 195
  79.953 1.613 152
  95.9553 1.335 126
  96.8322 1.521 144
  96.9578 8.597 813
  98.9543 1.011 96
  134.9138 9.064 857
  135.9741 2.249 213
  161.9234 1.193 113
  167.8958 1.15 109
  207.9108 6.254 591
  245.9359 1.998 189
  263.9386 10.57 999
  425.9931 1.436 136
//