MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000477
ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000477
RECORD_TITLE: Glucoerucin; 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$NAME: Glucoerucin
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C12H23NO9S3
CH$EXACT_MASS: 421.05349
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])1
CH$IUPAC: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1
CH$LINK: PUBCHEM
CID:656538
CH$LINK: INCHIKEY
GKUMMDFLKGFCKH-URYVQPGZSA-N
CH$LINK: COMPTOX
DTXSID50944561
AC$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 510.306 s
MS$FOCUSED_ION: PRECURSOR_M/Z 420
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-006t-9000300000-aa5fe987fb69045a7a3e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
74.991577 18285.109375 123
79.957901 7025.727539 47
95.952728 37641.179688 253
96.946663 1964.093262 13
96.960457 148851.03125 999
96.974319 1917.196655 13
178.036942 6418.461914 43
224.005844 2245.208496 15
259.013458 7177.226562 48
274.99057 5885.23291 39
291.597595 1823.220825 12
299.086243 2935.149414 20
420.047028 81414.851562 546
421.049774 6109.688965 41
//