ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000655
RECORD_TITLE: Glutamate; LC-ESI-ITFT; MS2; CE 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0eV
AC$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 3529.05 s

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

PK$SPLASH: splash10-001i-5900000000-7ac8323be081a359f516
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  79.120918 1755.432373 26
  84.044357 68097.8125 999
  84.080765 11533.938477 169
  85.083992 5258.073242 77
  89.711929 1569.047974 23
  92.319199 1561.564575 23
  102.000694 1749.410034 26
  102.054794 19206.330078 282
  130.04982 51937.191406 762
  130.086105 21769.84375 319
  131.089569 9360.741211 137
  147.112656 3149.301025 46
  148.042496 13461.731445 197
  148.060318 12063.776367 177
  159.85849 1655.501587 24
  188.197922 1880.478027 28
  194.001205 1668.845703 24
  291.574188 1580.415405 23
  299.24176 4656.379883 68
  299.252045 3105.32373 46
//