ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000653
RECORD_TITLE: Glutamate; LC-ESI-ITFT; MS2; CE 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0eV
AC$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 3739.85 s

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

PK$SPLASH: splash10-001i-0900000000-cbb82b980b4695c335e3
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  84.044533 8352.658203 22
  102.000671 5655.631348 15
  102.05497 51069.488281 133
  112.01815 1670.540039 4
  120.011436 10637.573242 28
  120.052086 2159.300781 6
  129.102325 6033.068359 16
  130.049973 384540.03125 999
  130.086273 115651.15625 300
  130.105637 3260.501221 8
  131.033661 2059.522949 5
  131.08963 46995.085938 122
  147.112656 2392.433105 6
  148.042709 15748.235352 41
  148.06044 28399.001953 74
  148.116669 1672.394043 4
  237.066971 1756.287476 5
  291.608093 1853.591431 5
  291.621216 1900.921509 5
  299.206726 1746.508057 5
  299.21759 5736.087402 15
  299.23233 3162.188721 8
//