ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000673
RECORD_TITLE: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 65.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65.0eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 572.842 s
MS$FOCUSED_ION: PRECURSOR_M/Z 492
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0030900000-963fe7482ed2e7071eda
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
145.051559 4346.756348 6
163.061554 5524.468262 7
186.095306 10229.055664 13
195.033508 3988.831055 5
206.049469 6820.786621 9
227.02356 10555.34668 14
232.06575 5837.95166 7
233.072998 8498.564453 11
234.080582 412413.96875 529
235.044434 4279.934082 5
235.083862 50267.570312 64
236.074509 5828.844238 7
241.001694 3876.61377 5
250.094147 25968.714844 33
259.013 67181.304688 86
266.052582 22037.884766 28
274.989838 56927.226562 73
275.991638 4449.910645 6
290.984772 16594.320312 21
291.569946 5123.67627 7
299.018311 9311.828125 12
299.044861 16506.660156 21
386.060822 5320.674316 7
428.10553 779310.0 999
429.108612 189432.671875 243
430.102753 34420.753906 44
477.079865 223618.75 287
478.083191 58243.542969 75
479.076202 13370.091797 17
492.103424 402159.1875 516
493.105927 113623.875 146
494.100494 31493.685547 40
//
