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MassBank Record: MSBNK-RIKEN_ReSpect-PT110700

Gluconapin, But-3-enylglucosinolate, Butenyl glucosinolate, [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino] hydrogen sulfate, 3-butenylglucosinolate; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT110700
RECORD_TITLE: Gluconapin, But-3-enylglucosinolate, Butenyl glucosinolate, [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino] hydrogen sulfate, 3-butenylglucosinolate; 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$NAME: Gluconapin
CH$NAME: But-3-enylglucosinolate
CH$NAME: Butenyl glucosinolate
CH$NAME: [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino] hydrogen sulfate
CH$NAME: 3-butenylglucosinolate
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C11H19NO9S2
CH$EXACT_MASS: 373.401
CH$SMILES: C=CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CH$IUPAC: InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)
CH$LINK: CAS 19041-09-9
CH$LINK: INCHIKEY PLYQBXHVYUJNQB-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 412.0138

PK$SPLASH: splash10-03di-3203900000-816bc4594fbb82281f8e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  98.9568 15.56 833
  99.4915 3.487 187
  105.0457 1.933 104
  121.0397 3.976 213
  122.9314 1.733 93
  158.9632 7.325 392
  314.8909 6.97 373
  331.9902 12.97 695
  411.006 7.889 423
  411.0872 18.65 999
  411.9225 7.041 377
  412.0154 8.75 469
  412.0853 6.037 323
//

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