N-Acetyl-DL-glutamic acid; MS2; Q-Tof; [M+H]+

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT110460
RECORD_TITLE N-Acetyl-DL-glutamic acid; MS2; Q-Tof; [M+H]+
DATE 2008.7.28
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
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$ NAME (2S)-2-acetamidopentanedioic acid
CH$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Glutamic acid
CH$ FORMULA C7H11NO5
CH$ EXACT_MASS 189.17
CH$ SMILES CC(=O)NC(CCC(=O)O)C(=O)O
CH$ IUPAC InChI=1/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)/t5-/m0/s1/f/h8,10,12H
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE POSITIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 23.0 V
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 190.07152
PK$ NUM_PEAK 19
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
56.0497
5.507
17
70.0105
5.881
18
73.0473
4.89
15
79.0161
10.78
33
81.5159
3.89
12
84.0439
288.4
908
85.0275
4.34
13
90.523
8.304
26
99.5093
4.971
15
102.0538
67.82
213
130.049
317
999
133.0143
19.38
61
133.9332
3.628
11
144.0642
14.73
46
148.0596
55.82
175
149.0448
28.94
91
151.0231
12.13
38
172.0606
23.83
75
190.0715
7.988
25

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