ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000250
RECORD_TITLE: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate; LC-ESI-ITFT; MS2; HCD; CE 65.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65.0eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 270.173 s
MS$FOCUSED_ION: PRECURSOR_M/Z 450.02040
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0f79-0329800000-2fb9e8dc310aaec39636
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
144.048767 4202.92627 14
176.038696 3662.679443 12
192.033218 119564.5 394
193.037186 6854.822266 23
195.032639 3612.527344 12
208.047089 11176.589844 37
227.02301 4433.12793 15
256.99823 7424.262207 24
259.012756 31524.220703 104
272.026825 2941.78418 10
274.989777 23569.505859 78
290.98465 4925.336426 16
299.014648 3181.485596 10
370.101227 3164.368896 10
386.058258 303239.59375 999
387.06134 48635.609375 160
388.052979 5179.266113 17
435.033081 90235.875 297
436.035889 15042.557617 50
450.056458 190598.453125 628
451.059265 34617.050781 114
452.053528 5393.67334 18
//