ACCESSION: MSBNK-RIKEN-PR100883
RECORD_TITLE: But-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K-2H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2013.08.28)
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: DERIVATIVE_FORM C11H18NO9S2.K.H2O
MS$FOCUSED_ION: DERIVATIVE_MASS 429.51
MS$FOCUSED_ION: PRECURSOR_M/Z 409.9982
MS$FOCUSED_ION: PRECURSOR_TYPE [M+K-2H]-

PK$SPLASH: splash10-0002-6490100000-b2c30473f0627a51ce4e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  63.9637 3.586 225
  79.9599 2.746 172
  95.9541 3.059 192
  96.9628 2.031 127
  134.9161 7.149 448
  247.9450 15.94 999
  409.9982 1.852 116
//