MassBank Record: PS104603

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

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

ACCESSION: PS104603
RECORD_TITLE: Ac-Glu, N-Acetyl-DL-glutamic acid, N-Acetylglutamate, 2-(Acetylamino)pentanedioic Acid, N-Acetyl-DL-glutamate; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID N0104
COMMENT: Source compound SIGMA, A8875.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

CH$NAME: Ac-Glu
CH$NAME: N-Acetyl-DL-glutamic acid
CH$NAME: N-Acetylglutamate
CH$NAME: 2-(Acetylamino)pentanedioic Acid
CH$NAME: N-Acetyl-DL-glutamate
CH$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$LINK: INCHIKEY RFMMMVDNIPUKGG-UHFFFAOYSA-N
CH$LINK: KEGG C00624
CH$LINK: PUBCHEM CID:70914

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 190.21

PK$SPLASH: splash10-001i-9400000000-0655b5087b4940627916
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  43.0 12739.0 128
  83.0 8434.0 85
  84.0 99439.0 999
  102.0 14889.0 150
  129.0 11288.0 113
  130.0 36712.0 369
//