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MassBank Record: CE000680

Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CE000680
RECORD_TITLE: Glucohirsutin; LC-ESI-ITFT; MS2; HCD; CE 70.0 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_METHOD HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70.0eV
AC$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 573.386 s

MS$FOCUSED_ION: PRECURSOR_M/Z 492
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0059-0060900000-5fb5f8477349f025224a
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  153.618988 5106.144043 6
  181.839813 4303.432617 5
  186.095215 18723.449219 23
  188.405487 4855.000977 6
  190.411026 4722.789062 6
  206.049393 7110.489258 9
  225.858734 5215.992676 6
  227.023453 17069.433594 21
  231.258148 4975.949707 6
  232.063904 11667.581055 14
  233.071533 6356.602539 8
  234.080429 640049.5 782
  235.083298 29610.058594 36
  250.092896 29136.552734 36
  259.01297 103936.921875 127
  266.052673 41639.839844 51
  274.989563 89089.96875 109
  290.984283 15705.033203 19
  291.57077 11193.34375 14
  293.074707 5336.865234 7
  299.024017 18595.539062 23
  299.046661 12256.439453 15
  312.87677 5561.338379 7
  324.489685 5049.748047 6
  344.003815 5246.364258 6
  373.50766 4940.132324 6
  386.058868 10742.044922 13
  413.194763 5166.242676 6
  428.105133 817673.5 999
  429.108459 70067.523438 86
  462.778412 4429.854492 5
  477.079437 321778.625 393
  478.081818 27353.878906 33
  492.103058 256674.515625 314
  493.108459 22077.949219 27
  510.434143 4706.717285 6
  529.717407 4834.481445 6
  592.805908 5003.853516 6
//

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