MassBank Record: BML01280

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Glutamic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01280
RECORD_TITLE: Glutamic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.051

CH$NAME: Glutamic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.053158
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$LINK: CAS 56-86-0
CH$LINK: CHEMSPIDER 591
CH$LINK: PUBCHEM CID:611
CH$LINK: INCHIKEY WHUUTDBJXJRKMK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0046987

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.372
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 102
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0605
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ue9-0900000000-64bc57b5310cb336bebe
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  102.0551 2848 999
  102.0837 90 32
  102.1492 26 9
  102.2664 22 8
  102.6237 20 7
  103.0384 36 13
  130.0496 2174 763
  130.0862 72 25
  130.1033 24 8
  130.155 25 9
  130.522 21 7
  148.0597 446 156
//