ACCESSION: MSBNK-RIKEN-PR100428
RECORD_TITLE: (2S)-2-Hydroxybut-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$NAME: (2S)-2-Hydroxybut-3-enylglucosinolate
CH$NAME: Epiprogoitrin
CH$NAME: (S)--2-Hydroxy-3-butenyl-glucosinolate
CH$COMPOUND_CLASS: Alkenylglucosinolate
CH$FORMULA: C₁₁H₁₉NO₁₀S₂
CH$EXACT_MASS: 389.04504
CH$SMILES: C=CC(O)CC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
CH$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)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1
CH$LINK: CAS 19237-18-4
CH$LINK: CHEMSPIDER 7851092
CH$LINK: PUBCHEM CID:9576649
CH$LINK: INCHIKEY MYHSVHWQEVDFQT-QSKOKFRPSA-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$FOCUSED_ION: DERIVATIVE_FORM C11H18NO10S2.K.H2O
MS$FOCUSED_ION: DERIVATIVE_MASS 445.51
MS$FOCUSED_ION: PRECURSOR_M/Z 428.00872
MS$FOCUSED_ION: PRECURSOR_TYPE [M+K]+

PK$SPLASH: splash10-004i-0001900000-565226ac1bdec1bc59bf
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  98.9603 8.474 119
  347.9962 18.8 264
  427.0673 71.23 999
  428.0087 8.823 124
  428.0697 36.08 506
//