MassBank Record: CE000524



 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000524
RECORD_TITLE: 4-Methoxy-3-indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]-
DATE: 2016.01.19 (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$NAME: 4-Methoxy-3-indolylmethyl glucosinolate CH$COMPOUND_CLASS: Natural Product; Glucosinolate CH$FORMULA: C17H22N2O10S2 CH$EXACT_MASS: 478.07159 CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c(OC([H])([H])[H])3)c(c([H])c([H])c([H])3)n([H])2)1 CH$IUPAC: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 CH$LINK: PUBCHEM CID:656562 CH$LINK: INCHIKEY IIAGSABLXRZUSE-UFRBAHOGSA-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_METHOD 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$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH) AC$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 696.105 s
MS$FOCUSED_ION: PRECURSOR_M/Z 477 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9010000000-22ecf9c71dc003b1b250 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 74.768646 1483.454834 8 74.991508 9067.109375 49 79.957817 6445.835449 35 85.030228 1444.090454 8 95.952499 78867.578125 423 96.918602 1534.622925 8 96.946831 1266.335449 7 96.952133 1630.155151 9 96.960098 186254.5625 999 96.974129 1915.651611 10 98.956558 1103.857788 6 119.035271 1170.686768 6 127.924728 1667.90271 9 128.932617 1603.394531 9 195.032486 1640.325562 9 202.033508 1117.799561 6 235.054626 6738.568359 36 241.000504 1173.069458 6 259.01297 9739.136719 52 274.990082 9158.356445 49 284.003937 1390.206543 7 291.610718 1132.895874 6 299.074921 3022.106934 16 477.065033 9328.25 50 478.067963 2070.910889 11 //