MassBank Record: PT210460

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Ac-Glu, N-Acetyl-DL-glutamic acid, N-Acetylglutamate, (2S)-2-acetamidopentanedioic acid, 2-(Acetylamino)pentanedioic Acid, N-Acetyl-DL-glutamate; LC-ESI-QTOF; MS2

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

ACCESSION: PT210460
RECORD_TITLE: Ac-Glu, N-Acetyl-DL-glutamic acid, N-Acetylglutamate, (2S)-2-acetamidopentanedioic acid, 2-(Acetylamino)pentanedioic Acid, N-Acetyl-DL-glutamate; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
COMMENT: Build 1 2009/06/24

CH$NAME: Ac-Glu
CH$NAME: N-Acetyl-DL-glutamic acid
CH$NAME: N-Acetylglutamate
CH$NAME: 2-(Acetylamino)pentanedioic Acid
CH$NAME: N-Acetyl-DL-glutamate
CH$NAME: (2S)-2-acetamidopentanedioic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glutamic acid
CH$FORMULA: C7H11NO5
CH$EXACT_MASS: 189.167000000000001591615728102624416351318359375
CH$SMILES: CC(=O)NC(CCC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
CH$LINK: INCHIKEY RFMMMVDNIPUKGG-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 188.05592

PK$SPLASH: splash10-0ug0-0900000000-00353ebbdcea9aaf232d
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  100.0766 44.88 214
  102.0561 209.5 999
  128.0347 208.0 992
  144.0657 67.64 323
  146.0462 20.61 98
  170.0453 66.33 316
  188.0559 142.0 677
//