ACCESSION: MSBNK-Antwerp_Univ-METOX_P100104_EF88
RECORD_TITLE: L-Glutamic acid ; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.01
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1001

CH$NAME: L-Glutamic acid
CH$NAME: Glutamic acid
CH$NAME: (2S)-2-aminopentanedioic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₉NO₄
CH$EXACT_MASS: 147.0532
CH$SMILES: C(CC(=O)O)[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS 56-86-0
CH$LINK: CHEBI 53374
CH$LINK: KEGG C00025
CH$LINK: PUBCHEM CID:33032
CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N
CH$LINK: CHEMSPIDER 30572
CH$LINK: COMPTOX DTXSID5020659

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0604
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31296
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-001i-9100000000-d9235f1043de34fc6f14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0323 C3H5O+ 1 57.0335 -21.33
  84.0439 C4H6NO+ 1 84.0444 -5.72
  85.0297 C4H5O2+ 1 85.0284 15.77
  85.9851 C2NO3+ 1 85.9873 -24.86
  102.0569 C4H8NO2+ 1 102.055 18.86
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  57.0323 40 29
  84.0439 1377.5 999
  85.0297 201.8 146
  85.9851 12.1 8
  102.0569 227.6 165
//