ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000674
RECORD_TITLE: Glucohirsutin; 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$NAME: Glucohirsutin
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C16H31NO10S3
CH$EXACT_MASS: 493.11101
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1
CH$IUPAC: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1
CH$LINK: PUBCHEM
CID:44237257
CH$LINK: INCHIKEY
GPMDJOOLATZDQL-SGBLMZTFSA-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$CHROMATOGRAPHY: RETENTION_TIME 575.31 s
MS$FOCUSED_ION: PRECURSOR_M/Z 492
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0090100000-94fc6db4cd8e6a5dbafd
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
135.970642 7916.947754 33
138.970947 13240.77832 55
186.095016 17057.929688 71
189.558594 4714.138184 20
202.089127 4454.348633 19
206.048248 11924.955078 50
212.310043 3977.869629 17
223.989502 4420.263672 18
234.080139 240109.125 999
235.082214 14781.575195 62
238.02124 4767.509766 20
250.092834 10459.546875 44
256.378052 4469.345703 19
259.012482 50291.230469 209
266.052551 15642.097656 65
274.989777 36546.71875 152
291.576111 9730.749023 40
299.015961 16758.689453 70
386.053497 10032.71875 42
400.078949 4345.080566 18
428.105042 33981.285156 141
435.837708 3932.458984 16
444.726227 4621.276855 19
475.559631 4463.936523 19
477.07782 34216.066406 142
481.753296 4122.627441 17
526.247559 4376.402832 18
527.920044 4056.430664 17
561.814453 4122.35791 17
//
