ACCESSION: MSBNK-BGC_Munich-RP001403
RECORD_TITLE: L-Glutamic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 14

CH$NAME: L-Glutamic acid
CH$NAME: (2S)-2-azaniumyl-5-hydroxy-5-oxopentanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₉NO₄
CH$EXACT_MASS: 147.05316
CH$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$LINK: CHEBI 16015
CH$LINK: KEGG C00025
CH$LINK: PUBCHEM CID:33032
CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N
CH$LINK: CHEMSPIDER 30572
CH$LINK: COMPTOX DTXSID5020659

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.590 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 148.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0604
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-053r-9000000000-7efe8222eba349476c75
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0491 5142 850
  57.0333 60 9
  71.0117 184 30
  74.0241 62 10
  84.0439 6042 999
  85.027 72 11
  85.0488 106 17
//