ACCESSION: MSBNK-RIKEN-PR100420
RECORD_TITLE: N-Acetyl-DL-glutamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: N-Acetyl-DL-glutamic acid
CH$NAME: Ac-Glu
CH$NAME: N-Acetyl-DL-glutamate
CH$NAME: N-Acetylglutamate
CH$NAME: 2-(Acetylamino)pentanedioic Acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₇H₁₁NO₅
CH$EXACT_MASS: 189.06372
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$LINK: CAS 5817-08-3
CH$LINK: CHEMSPIDER 64077
CH$LINK: KAPPAVIEW KPC00801
CH$LINK: KEGG C00624
CH$LINK: PUBCHEM CID:70914
CH$LINK: INCHIKEY RFMMMVDNIPUKGG-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 190.07152
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-5900000000-9cc96458c06943e10820
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0497 5.507 17
  70.0105 5.881 19
  73.0473 4.89 15
  79.0161 10.78 34
  81.5159 3.89 12
  84.0439 288.4 909
  85.0275 4.34 14
  90.5230 8.304 26
  99.5093 4.971 16
  102.0538 67.82 214
  130.0490 317 999
  133.0143 19.38 61
  133.9332 3.628 11
  144.0642 14.73 46
  148.0596 55.82 176
  149.0448 28.94 91
  151.0231 12.13 38
  172.0606 23.83 75
  190.0715 7.988 25
//