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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000581

Indolylmethyl glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]-

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000581
RECORD_TITLE: Indolylmethyl glucosinolate; 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$NAME: Indolylmethyl glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C16H20N2O9S2
CH$EXACT_MASS: 448.06102
CH$SMILES: OCC([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])c(c([H])2)c(c([H])3)c(c([H])c([H])c([H])3)n([H])2)1
CH$IUPAC: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+
CH$LINK: PUBCHEM CID:9601101
CH$LINK: INCHIKEY DNDNWOWHUWNBCK-LDADJPATSA-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 584.611 s

MS$FOCUSED_ION: PRECURSOR_M/Z 447
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-b65c20894fd7bebf4975
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  71.014534 8936.505859 6
  74.991524 252298.546875 157
  79.957817 114220.40625 71
  80.965691 16083.560547 10
  85.029808 18026.335938 11
  95.938797 10286.574219 6
  95.952698 824003.125 511
  95.966385 7392.024902 5
  96.918747 11033.305664 7
  96.946236 20830.03125 13
  96.96032 1610051.875 999
  96.974251 17328.386719 11
  97.001625 12211.263672 8
  97.948235 9421.449219 6
  97.959846 12687.177734 8
  98.955986 16375.488281 10
  101.024719 7192.950195 4
  121.955437 11474.649414 7
  127.924561 9309.268555 6
  128.932648 11075.602539 7
  138.971268 7991.909668 5
  145.051163 7062.342773 4
  172.023651 15705.238281 10
  195.033386 9801.098633 6
  205.044388 85055.398438 53
  241.002731 6894.151855 4
  253.996399 16114.811523 10
  259.013306 76718.921875 48
  274.990265 61949.132812 38
  299.070496 13982.438477 9
  447.054779 92790.820312 58
  448.056244 15671.675781 10
//

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