ACCESSION: MSBNK-RIKEN_ReSpect-PT110460
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: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Ac-Glu
CH$NAME: N-Acetyl-DL-glutamic acid
CH$NAME: N-Acetylglutamate
CH$NAME: (2S)-2-acetamidopentanedioic acid
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$EXACT_MASS: 189.167
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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
  90.523 8.304 26
  99.5093 4.971 16
  102.0538 67.82 214
  130.049 317.0 999
  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
//