ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000405
RECORD_TITLE: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 45.0 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$NAME: Glucomalcomiin
CH$NAME: Glucomalcommin
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C17H23NO11S2
CH$EXACT_MASS: 481.07125
CH$SMILES: OCC([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1
CH$IUPAC: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+
CH$LINK: PUBCHEM
CID:25244201
CH$LINK: INCHIKEY
CGAALQATDWOQFD-LDADJPATSA-N
AC$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 45.0eV
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 823.74 s
MS$FOCUSED_ION: PRECURSOR_M/Z 480
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9611500000-3bf6809e7fde6c14c64a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
74.764191 14889.291016 11
74.991539 83050.351562 61
79.957977 55777.589844 41
84.046715 10173.609375 7
95.952736 199539.109375 147
96.918648 11319.364258 8
96.946259 13852.416016 10
96.960464 1355951.75 999
96.975029 9354.629883 7
97.001373 9312.984375 7
97.959419 11146.505859 8
116.01799 21611.160156 16
121.029785 357454.0 263
122.033173 19249.472656 14
179.997864 132102.640625 97
195.974655 704528.8125 519
196.978012 15578.913086 11
200.986771 26139.763672 19
227.022507 11818.186523 9
241.002167 15621.356445 12
259.01358 70786.578125 52
274.990448 43196.109375 32
287.006714 14063.532227 10
290.987915 15236.735352 11
291.602814 13744.985352 10
299.058075 34071.777344 25
302.035126 12136.660156 9
358.027771 231443.96875 171
359.029236 23002.185547 17
480.064789 830367.8125 612
481.068359 168663.078125 124
//