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MassBank Record: CE000254

beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CE000254
RECORD_TITLE: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 75.0 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$NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C12H21NO11S3
CH$EXACT_MASS: 451.02767
CH$SMILES: OCC(C(O)1)OC(S)(C(O)C(O)1)C(CC=CS(C)=O)C(=O)NOS(O)(=O)=O
CH$IUPAC: InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1
CH$LINK: PUBCHEM CID:6443008
CH$LINK: INCHIKEY URMYQRGDHJRORU-IPQUCONDSA-N

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_METHOD HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75.0eV
AC$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 272.618 s

MS$FOCUSED_ION: PRECURSOR_M/Z 450.02040
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000l-0849600000-7cc5db431fcffa9bb56f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  144.048782 5572.134277 44
  165.022858 3701.977539 29
  192.033127 123793.476562 981
  193.036682 7035.552734 56
  208.047028 11051.322266 88
  256.998383 6767.848633 54
  259.012939 30589.429688 242
  274.989777 22685.054688 180
  299.024811 2947.916016 23
  386.058502 126079.320312 999
  387.061493 18924.189453 150
  435.033203 64287.027344 509
  436.036072 10989.515625 87
  450.056335 28615.154297 227
  451.059784 4907.04248 39
//

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