MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000662
ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000662
RECORD_TITLE: Glutamate; LC-ESI-ITFT; MS2; CE 10.0 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$NAME: Glutamate
CH$COMPOUND_CLASS: Natural Product; Amino acid
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.05316
CH$SMILES: C(CC(=O)O)C(C(=O)O)N
CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
CH$LINK: PUBCHEM
CID:611
CH$LINK: INCHIKEY
WHUUTDBJXJRKMK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0046987
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0eV
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 3361.52 s
MS$FOCUSED_ION: PRECURSOR_M/Z 148.06044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0930000000-dac6a530acd2a68c237d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
68.253212 1581.675659 79
130.049805 13632.526367 678
131.089371 2286.516357 114
148.060425 20076.144531 999
148.115906 2033.291382 101
232.546371 1550.202393 77
291.586548 1653.705566 82
299.222931 1687.581909 84
299.232391 4317.000977 215
299.246124 3571.657227 178
299.268677 3187.428955 159
//