ACCESSION: MSBNK-Osaka_Univ-OUF00370
RECORD_TITLE: N-Acetyl-L-glutamic acid; GC-EI-TOF; MS; n TMS; RT:681.243 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$CHROMATOGRAPHY: RETENTION_INDEX 1777.522
AC$CHROMATOGRAPHY: RETENTION_TIME 681.243 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0aor-1920000000-a2fe62d19e50f9db103f
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
  85 373 373
  86 80 80
  87 62 62
  88 61 61
  89 65 65
  90 16 16
  91 22 22
  92 14 14
  93 22 22
  94 5 5
  95 39 39
  96 14 14
  97 27 27
  98 182 182
  99 121 121
  100 93 93
  101 119 119
  102 54 54
  103 355 355
  104 43 43
  105 26 26
  106 3 3
  107 3 3
  108 10 10
  109 3 3
  110 17 17
  111 101 101
  112 87 87
  113 27 27
  114 53 53
  115 60 60
  116 510 510
  117 218 218
  118 70 70
  119 33 33
  120 5 5
  121 3 3
  123 1 1
  124 4 4
  125 22 22
  126 783 783
  127 68 68
  128 44 44
  129 185 185
  130 171 171
  131 187 187
  132 56 56
  133 135 135
  134 29 29
  135 21 21
  136 3 3
  137 2 2
  138 8 8
  139 3 3
  140 75 75
  141 28 28
  142 139 139
  143 57 57
  144 74 74
  145 67 67
  146 97 97
  147 296 296
  148 60 60
  149 128 128
  150 24 24
  151 14 14
  152 4 4
  153 115 115
  154 32 32
  155 9 9
  156 978 978
  157 194 194
  158 999 999
  159 284 284
  160 84 84
  161 18 18
  162 13 13
  163 6 6
  164 1 1
  165 2 2
  166 3 3
  167 3 3
  168 3 3
  169 18 18
  170 44 44
  171 36 36
  172 93 93
  173 51 51
  174 328 328
  175 52 52
  176 20 20
  177 5 5
  178 1 1
  179 2 2
  180 1 1
  181 1 1
  182 11 11
  183 4 4
  184 68 68
  185 29 29
  186 471 471
  187 105 105
  188 36 36
  189 64 64
  190 14 14
  191 8 8
  192 1 1
  196 1 1
  197 1 1
  198 11 11
  199 28 28
  200 113 113
  201 41 41
  202 38 38
  203 13 13
  204 66 66
  205 15 15
  206 9 9
  207 1 1
  208 2 2
  212 1 1
  214 6 6
  215 7 7
  216 735 735
  217 120 120
  218 43 43
  219 5 5
  220 1 1
  221 1 1
  223 1 1
  226 15 15
  227 3 3
  228 268 268
  229 46 46
  230 78 78
  231 23 23
  232 11 11
  233 7 7
  234 2 2
  235 1 1
  238 1 1
  243 48 48
  244 13 13
  245 5 5
  246 1 1
  247 1 1
  248 6 6
  249 7 7
  250 3 3
  251 1 1
  252 2 2
  257 1 1
  258 2 2
  259 7 7
  260 2 2
  261 5 5
  262 1 1
  266 1 1
  268 1 1
  271 1 1
  272 2 2
  273 1 1
  274 2 2
  275 1 1
  276 82 82
  277 67 67
  278 29 29
  279 15 15
  280 4 4
  283 1 1
  289 16 16
  290 35 35
  291 12 12
  292 6 6
  293 2 2
  294 1 1
  300 4 4
  301 2 2
  303 1 1
  304 1 1
  317 5 5
  318 202 202
  319 60 60
  320 25 25
  321 6 6
  322 1 1
  323 1 1
  324 1 1
  331 1 1
  333 3 3
  334 1 1
  348 1 1
  360 1 1
  361 1 1
  363 2 2
  372 1 1
  405 1 1
  406 1 1
  443 1 1
  448 1 1
  455 1 1
  473 1 1
  488 1 1
  498 1 1
//