ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000661
RECORD_TITLE: Glutamate; LC-ESI-ITFT; MS2; CE 45.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45.0eV
AC$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 3546.68 s

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

PK$SPLASH: splash10-001i-9700000000-b65a3cfe30f5568af901
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  74.006088 1700.546265 22
  84.044411 78631.765625 999
  84.080742 14212.663086 181
  85.084183 5456.450684 69
  102.000954 1839.87793 23
  102.054886 18782.361328 239
  109.71196 2020.131592 26
  130.049835 25746.552734 327
  130.086166 14255.455078 181
  131.089401 8918.818359 113
  135.906189 1540.6875 20
  148.042542 9951.108398 126
  148.060272 5415.019531 69
  299.230957 4412.922852 56
  299.246643 2481.114014 32
//