ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000475
RECORD_TITLE: Glucoerucin; LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]-
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Glucoerucin
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C₁₂H₂₃NO₉S₃
CH$EXACT_MASS: 421.05349
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1
CH$IUPAC: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1
CH$LINK: PUBCHEM CID:656538
CH$LINK: INCHIKEY GKUMMDFLKGFCKH-URYVQPGZSA-N
CH$LINK: COMPTOX DTXSID50944561

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.0eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 516.181 s

MS$FOCUSED_ION: PRECURSOR_M/Z 420
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-2b92fc7f96f832c46c8e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  74.991562 59465.269531 256
  79.957901 22236.638672 96
  80.965744 3296.436768 14
  85.030022 2539.190186 11
  95.952751 143490.46875 618
  96.946472 2473.142578 11
  96.960434 231993.125 999
  96.97393 2014.964966 9
  101.024536 2737.994629 12
  127.924713 2386.750244 10
  128.933289 1754.588501 8
  138.971313 2638.318359 11
  178.036957 10156.893555 44
  226.988159 3283.981445 14
  259.013519 9301.74707 40
  274.990875 6769.909668 29
  299.07489 2696.032715 12
  420.046967 3066.077393 13
//