ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000208
RECORD_TITLE: Glucoibarin; 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$NAME: Glucoibarin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75.0eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 456.449 s
MS$FOCUSED_ION: PRECURSOR_M/Z 478
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0140900000-4d0576ffe796587996e9
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
135.971039 5611.931152 68
168.950897 2419.808594 29
172.080322 4342.931641 52
192.033188 6295.280762 76
220.064682 20032.496094 242
221.065369 2381.961182 29
227.024292 1896.575562 23
236.07811 5621.213379 68
252.037186 20605.158203 249
259.012848 17585.828125 212
274.989624 14516.364258 175
285.028076 3166.008545 38
299.035645 2857.977051 35
372.040527 1572.774048 19
414.089508 82746.882812 999
415.09256 10802.848633 130
463.064056 44160.265625 533
464.066498 5899.456543 71
478.087158 17111.001953 207
479.092041 2329.838379 28
//
