ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000585
RECORD_TITLE: Indolylmethyl glucosinolate; 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$NAME: Indolylmethyl glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C16H20N2O9S2
CH$EXACT_MASS: 448.06102
CH$SMILES: OCC([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1
CH$IUPAC: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+
CH$LINK: PUBCHEM
CID:9601101
CH$LINK: INCHIKEY
DNDNWOWHUWNBCK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 75.0eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 582.37 s
MS$FOCUSED_ION: PRECURSOR_M/Z 447
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9000000000-8f9b73131d7ad5e9ffc9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
74.766579 11175.208008 8
74.991295 297715.34375 216
79.957581 115810.5 84
80.965714 9417.950195 7
85.029831 10671.626953 8
95.944839 7841.474609 6
95.952393 898361.3125 651
95.966171 9577.324219 7
95.993629 7206.125 5
96.91819 9767.207031 7
96.947144 14115.913086 10
96.960083 1378006.0 999
96.973969 14167.383789 10
97.001472 12141.383789 9
97.958382 7980.477051 6
101.024338 10392.058594 8
128.931915 8051.401855 6
138.970688 15791.943359 11
172.022095 17007.175781 12
205.043594 71825.054688 52
259.012207 54167.753906 39
274.989716 42683.609375 31
291.623749 10232.789062 7
299.067444 21143.308594 15
447.052612 17751.806641 13
//
