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MassBank Record: CE000312

Glucoiberin; LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-

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

ACCESSION: CE000312
RECORD_TITLE: Glucoiberin; 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$NAME: Glucoiberin
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C11H21NO10S3
CH$EXACT_MASS: 423.03276
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H])1
CH$IUPAC: InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1
CH$LINK: PUBCHEM CID:9548621
CH$LINK: INCHIKEY PHYYADMVYQURSX-WWFIZPDBSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 75.0eV
AC$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 173.889 s

MS$FOCUSED_ION: PRECURSOR_M/Z 422
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9100000000-272033c0589664d98293
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  74.770004 2223.0625 6
  74.991554 62145.386719 178
  79.957863 22358.423828 64
  80.965569 3951.530518 11
  85.029755 3093.391846 9
  95.940536 2153.945068 6
  95.952751 216755.71875 620
  95.966515 2688.203369 8
  96.918884 3093.011963 9
  96.947052 3463.638428 10
  96.960411 349014.3125 999
  96.974411 4224.730469 12
  97.001991 2519.622314 7
  101.024895 2143.371582 6
  111.92981 3742.853027 11
  116.018013 5428.89209 16
  119.976166 2069.857178 6
  128.932663 8460.344727 24
  135.971558 5238.280273 15
  138.9711 2606.713623 7
  161.986862 4421.490234 13
  164.002533 8250.172852 24
  168.950531 2491.359375 7
  180.01622 11345.756836 32
  195.03363 2130.364502 6
  195.974716 47730.054688 137
  228.967316 4546.577637 13
  259.013702 16658.923828 48
  274.990662 10449.605469 30
  299.077942 3947.937744 11
  358.027863 31251.291016 89
  359.033752 4098.70459 12
  407.004059 7096.038574 20
  422.027618 6017.416992 17
//

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