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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000321

8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]-

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000321
RECORD_TITLE: 8-Methylthiooctyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 55.0 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$NAME: 8-Methylthiooctyl glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C16H31NO9S3
CH$EXACT_MASS: 477.11609
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1
CH$IUPAC: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1
CH$LINK: PUBCHEM CID:44237373
CH$LINK: INCHIKEY CWOJBEDMJKZKAB-STPBKMPXSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 55.0eV
AC$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 1172.02 s

MS$FOCUSED_ION: PRECURSOR_M/Z 476
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000100000-ac9c9fb66cfd19797718
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  74.99144 176218.359375 111
  79.957748 93163.265625 59
  80.965889 9901.383789 6
  85.030029 20324.203125 13
  95.952621 398964.78125 251
  96.91906 10725.411133 7
  96.94622 16506.251953 10
  96.960274 1589449.0 999
  96.967827 11482.421875 7
  96.974014 14075.597656 9
  97.001991 10294.115234 6
  97.95977 8721.839844 5
  98.956039 20379.669922 13
  127.924904 8709.196289 5
  128.93219 11494.321289 7
  145.050934 9536.230469 6
  163.061325 9582.691406 6
  195.033737 9607.460938 6
  227.023926 17704.908203 11
  234.099792 42887.035156 27
  259.013 59398.628906 37
  274.990021 58328.53125 37
  280.069031 8901.902344 6
  283.050323 25810.732422 16
  290.986023 14225.916016 9
  298.078857 8398.613281 5
  299.070526 15025.173828 9
  476.109192 392812.5 247
  477.112091 92427.5625 58
  478.10672 22422.595703 14
//

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