ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000402
RECORD_TITLE: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 85.0 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 85.0eV
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 820.601 s
MS$FOCUSED_ION: PRECURSOR_M/Z 480
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9300000000-a9cc59094319c0a8b21e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
71.014351 11108.481445 7
74.764809 10117.024414 7
74.991615 257156.734375 173
79.957932 180020.625 121
80.965706 29928.544922 20
84.046074 12928.484375 9
85.030396 9637.025391 6
93.035049 12283.383789 8
95.952797 897723.875 603
95.966774 10935.495117 7
96.918434 10258.624023 7
96.948296 15405.416992 10
96.960487 1487353.625 999
96.974564 18091.917969 12
97.002342 9182.058594 6
97.948631 10726.104492 7
98.956169 13040.751953 9
111.930504 9132.827148 6
116.018036 86592.375 58
121.012779 10013.796875 7
121.029945 847172.6875 569
122.03318 60518.65625 41
127.924484 10439.444336 7
138.971222 38108.976562 26
164.969452 22427.4375 15
179.997391 19597.244141 13
195.97493 220230.375 148
241.003769 11564.603516 8
259.013885 58853.421875 40
274.991699 17911.113281 12
299.059723 20889.5 14
//
