ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000205
RECORD_TITLE: Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 90.0 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$NAME: Glucoibarin
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C15H29NO10S3
CH$EXACT_MASS: 479.09536
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1
CH$IUPAC: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1
CH$LINK: PUBCHEM
CID:44237203
CH$LINK: INCHIKEY
LQZALQLZOQQFGM-CMMZSJJMSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90.0eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 460.203 s
MS$FOCUSED_ION: PRECURSOR_M/Z 478
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0229-0590300000-84d21ffc10a25ed4aef3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
135.971115 15008.935547 770
138.970444 4495.521484 231
168.950668 4228.521484 217
172.080139 8075.085938 414
178.017975 1927.165283 99
188.076126 1519.097656 78
192.03331 16272.751953 835
220.064758 19115.630859 981
221.063797 3621.994873 186
236.077698 3667.658447 188
241.002167 2056.598877 106
252.036896 18704.046875 960
253.038864 1539.299805 79
259.012939 19470.990234 999
274.98996 14334.814453 735
285.029663 1589.581055 82
291.616852 1879.516846 96
299.033722 2998.14209 154
372.041382 1703.201904 87
414.089661 11806.854492 606
415.093109 2183.717041 112
463.063965 13537.498047 695
464.068329 2404.489746 123
//
