ACCESSION: MSBNK-Osaka_Univ-OUF00369
RECORD_TITLE: N-Acetyl-L-glutamic acid; GC-EI-TOF; MS; n TMS; RT:667.714 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: N-Acetyl-L-Glutamate
CH$NAME: N-Acetyl-L-glutamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₁NO₅
CH$EXACT_MASS: 189.06372
CH$SMILES: CC(=O)NC(CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
CH$LINK: CAS 1188-37-0
CH$LINK: CHEBI 12575 17533
CH$LINK: CHEMSPIDER 64077
CH$LINK: KEGG C00624
CH$LINK: PUBCHEM CID:70914
CH$LINK: INCHIKEY RFMMMVDNIPUKGG-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID3046534

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1746.494
AC$CHROMATOGRAPHY: RETENTION_TIME 667.714 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0a4j-0920000000-2d39b0eff0ff23756843
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
  85 73 73
  86 26 26
  87 22 22
  88 18 18
  89 20 20
  90 4 4
  91 5 5
  92 10 10
  93 7 7
  94 5 5
  95 25 25
  96 8 8
  97 15 15
  98 35 35
  99 32 32
  100 79 79
  101 97 97
  102 27 27
  103 54 54
  104 8 8
  105 11 11
  106 2 2
  107 2 2
  108 27 27
  109 5 5
  110 8 8
  111 21 21
  112 31 31
  113 19 19
  114 42 42
  115 41 41
  116 300 300
  117 85 85
  118 25 25
  119 20 20
  120 2 2
  121 1 1
  124 4 4
  125 5 5
  126 62 62
  127 18 18
  128 80 80
  129 167 167
  130 51 51
  131 72 72
  132 30 30
  133 148 148
  134 26 26
  135 21 21
  136 3 3
  137 1 1
  138 7 7
  139 4 4
  140 57 57
  141 20 20
  142 104 104
  143 43 43
  144 33 33
  145 12 12
  146 8 8
  147 453 453
  148 81 81
  149 129 129
  150 20 20
  151 12 12
  152 5 5
  153 22 22
  154 27 27
  155 25 25
  156 999 999
  157 227 227
  158 119 119
  159 32 32
  160 9 9
  161 5 5
  162 5 5
  163 16 16
  164 2 2
  165 1 1
  166 2 2
  167 1 1
  168 7 7
  169 10 10
  170 67 67
  171 63 63
  172 24 24
  173 10 10
  174 20 20
  175 8 8
  176 3 3
  177 4 4
  178 2 2
  179 1 1
  180 1 1
  181 1 1
  182 28 28
  183 11 11
  184 267 267
  185 49 49
  186 67 67
  187 14 14
  188 8 8
  189 15 15
  190 10 10
  191 21 21
  192 4 4
  193 2 2
  196 1 1
  197 24 24
  198 245 245
  199 48 48
  200 29 29
  201 7 7
  202 7 7
  203 19 19
  204 106 106
  205 27 27
  206 12 12
  207 4 4
  208 1 1
  210 4 4
  211 1 1
  212 1 1
  213 1 1
  214 13 13
  215 5 5
  216 37 37
  217 11 11
  218 29 29
  219 7 7
  220 3 3
  221 6 6
  222 1 1
  224 1 1
  226 10 10
  227 4 4
  228 25 25
  229 6 6
  230 57 57
  231 24 24
  232 14 14
  233 4 4
  234 1 1
  242 1 1
  243 4 4
  244 349 349
  245 88 88
  246 57 57
  247 12 12
  248 4 4
  249 1 1
  250 1 1
  256 2 2
  257 1 1
  258 9 9
  259 5 5
  260 7 7
  261 34 34
  262 9 9
  263 4 4
  264 1 1
  265 1 1
  270 1 1
  271 1 1
  272 10 10
  273 5 5
  274 162 162
  275 41 41
  276 22 22
  277 6 6
  278 2 2
  279 1 1
  280 1 1
  284 1 1
  286 1 1
  287 39 39
  288 131 131
  289 38 38
  290 17 17
  291 3 3
  292 1 1
  300 16 16
  301 4 4
  302 3 3
  314 1 1
  315 38 38
  316 15 15
  317 5 5
  318 9 9
  319 3 3
  320 1 1
  347 1 1
  348 29 29
  349 19 19
  350 10 10
  351 4 4
  352 1 1
  361 1 1
  362 17 17
  363 11 11
  364 5 5
  365 2 2
  389 3 3
  390 43 43
  391 20 20
  392 9 9
  393 1 1
  404 1 1
  405 13 13
  406 4 4
  407 2 2
//