ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000253
RECORD_TITLE: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; 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$NAME: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate
CH$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_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$CHROMATOGRAPHY: RETENTION_TIME 273.857 s
MS$FOCUSED_ION: PRECURSOR_M/Z 450.02040
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000f-0945400000-5f68d0abe90d1136ffa7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
192.03334 76118.578125 999
193.03685 3585.527832 47
208.047165 4927.109863 65
256.998108 3436.369141 45
259.013153 16557.078125 217
274.990204 12977.941406 170
299.015076 3160.01001 41
386.058746 45796.71875 601
387.063141 4380.941895 57
435.033691 27331.724609 359
436.033264 2884.281006 38
450.057037 7566.616211 99
//