MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000511
ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000511
RECORD_TITLE: 3-Hydroxypropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 85.0 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$NAME: 3-Hydroxypropyl-Glucosinolate
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C10H19NO10S2
CH$EXACT_MASS: 377.04504
CH$SMILES: [H]OC([H])([H])C([H])([H])C([H])([H])C(=NOS(O)(=O)=O)SC([H])(O1)C([H])(O)C([H])(O[H])C([H])(O[H])C([H])(CO)1
CH$IUPAC: InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+
CH$LINK: PUBCHEM
CID:25245521
CH$LINK: INCHIKEY
WIGYSAIZPJAWDF-IZZDOVSWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 85.0eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 146.718 s
MS$FOCUSED_ION: PRECURSOR_M/Z 376
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9000000000-1782302a40caa21acf65
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
71.014473 16845.945312 15
74.991585 621325.9375 568
79.957893 102624.929688 94
80.965782 24632.621094 23
85.029846 12599.692383 12
95.952766 758528.6875 693
96.946426 12915.451172 12
96.960388 1093675.0 999
101.024712 14658.404297 13
134.028519 65661.179688 60
179.997955 28291.462891 26
259.013763 37374.203125 34
274.990631 30152.408203 28
376.038147 21491.912109 20
//