ACCESSION: MSBNK-RIKEN-PR100426
RECORD_TITLE: But-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: But-3-enylglucosinolate
CH$NAME: Gluconapin
CH$NAME: Butenyl glucosinolate
CH$NAME: 3-butenylglucosinolate
CH$COMPOUND_CLASS: Alkenylglucosinolate
CH$FORMULA: C₁₁H₁₉NO₉S₂
CH$EXACT_MASS: 373.05012
CH$SMILES: C=CCCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
CH$LINK: CAS 19041-09-9
CH$LINK: CHEMSPIDER 7827543
CH$LINK: KEGG C08415
CH$LINK: KNAPSACK C00007586
CH$LINK: PUBCHEM CID:9548620
CH$LINK: INCHIKEY PLYQBXHVYUJNQB-BZVDQRPCSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: DERIVATIVE_FORM C11H19NO9S2.K.H2O
MS$FOCUSED_ION: DERIVATIVE_MASS 429.51
MS$FOCUSED_ION: PRECURSOR_M/Z 412.0138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+K]+

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
  411.0060 7.889 423
  411.0872 18.65 999
  411.9225 7.041 377
  412.0154 8.75 469
  412.0853 6.037 323
//