ACCESSION: MSBNK-RIKEN-PR100885
RECORD_TITLE: (2S)-2-Hydroxybut-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K-2H]-
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$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$FOCUSED_ION: PRECURSOR_M/Z 425.99312
MS$FOCUSED_ION: PRECURSOR_TYPE [M+K-2H]-

PK$SPLASH: splash10-002b-9210300000-1234a7fc4824390c29c0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.9582 2.156 189
  71.9806 1.606 141
  74.9870 2.169 190
  95.9418 5.622 493
  96.9510 10.25 899
  97.9443 1.58 139
  98.9487 3.078 270
  134.9032 3.664 321
  190.8317 5.038 442
  207.8909 2.269 199
  263.9186 3.242 284
  425.9931 11.39 999
//