MassBank Record: CE000660

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Glutamate; LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+

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

ACCESSION: CE000660
RECORD_TITLE: Glutamate; LC-ESI-ITFT; MS2; 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$NAME: Glutamate
CH$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_METHOD CID
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$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
AC$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 3564.31 s

MS$FOCUSED_ION: PRECURSOR_M/Z 148.06044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9300000000-f6470a0cfd89aa7eb825
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.41436 1634.484619 18
  74.005951 2878.179443 32
  84.042999 3769.341797 42
  84.044373 88871.125 999
  84.08078 16840.71875 189
  85.084038 6625.942871 74
  102.054817 13494.485352 152
  120.052422 2294.567383 26
  130.049911 11153.314453 125
  130.086075 4641.005371 52
  131.089203 2485.444092 28
  148.042465 4822.833984 54
  148.060211 2026.00708 23
  189.786194 1573.37207 18
  291.560547 1546.223877 17
  299.229797 3875.159424 44
  299.239014 3748.312988 42
//