ACCESSION: MSBNK-Osaka_Univ-OUF01012
RECORD_TITLE: L-Glutamic acid; GC-EI-QQ; MS; 3 TBDMS; RT:864.9 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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$NAME: L-Glutamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₄
CH$EXACT_MASS: 147.05316
CH$SMILES: OC(=O)CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS 56-86-0
CH$LINK: CHEBI 16015
CH$LINK: KEGG C00025
CH$LINK: KNAPSACK C00001358
CH$LINK: NIKKAJI J9.171E
CH$LINK: PUBCHEM 3327
CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID5020659

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7902A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 2250.523
AC$CHROMATOGRAPHY: RETENTION_TIME 864.9 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C23H54NO4Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 492.33606
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-00ea-6932100000-30d3f5dcc198a5971e96
PK$NUM_PEAK: 236
PK$PEAK: m/z int. rel.int.
  51 15 15
  52 15 15
  53 6 6
  54 2 2
  55 17 17
  56 43 43
  57 40 40
  58 15 15
  59 47 47
  60 8 8
  61 10 10
  63 7 7
  64 4 4
  65 2 2
  67 9 9
  68 6 6
  69 25 25
  70 5 5
  71 5 5
  73 999 999
  74 122 122
  75 425 425
  76 36 36
  77 78 78
  78 16 16
  79 99 99
  81 23 23
  83 11 11
  84 106 106
  85 42 42
  86 9 9
  87 10 10
  89 26 26
  90 5 5
  91 6 6
  92 5 5
  93 10 10
  94 4 4
  95 10 10
  96 23 23
  97 9 9
  98 11 11
  99 42 42
  100 120 120
  101 39 39
  102 16 16
  103 41 41
  104 8 8
  105 5 5
  107 7 7
  108 5 5
  109 3 3
  110 7 7
  111 77 77
  112 22 22
  113 25 25
  114 37 37
  115 82 82
  116 14 14
  117 41 41
  118 9 9
  119 15 15
  120 8 8
  121 9 9
  124 8 8
  126 11 11
  127 11 11
  129 168 168
  131 62 62
  132 56 56
  133 184 184
  134 33 33
  135 25 25
  137 3 3
  138 4 4
  140 17 17
  142 50 50
  143 17 17
  144 11 11
  145 13 13
  147 606 606
  148 119 119
  149 162 162
  150 18 18
  151 22 22
  152 20 20
  153 3 3
  155 20 20
  156 14 14
  157 11 11
  159 284 284
  160 36 36
  161 133 133
  162 13 13
  165 5 5
  166 3 3
  168 8 8
  169 7 7
  170 134 134
  171 45 45
  172 23 23
  173 23 23
  174 41 41
  175 25 25
  176 9 9
  177 15 15
  178 4 4
  180 3 3
  182 6 6
  184 11 11
  186 27 27
  187 18 18
  188 13 13
  189 63 63
  190 19 19
  191 24 24
  192 11 11
  193 3 3
  194 2 2
  195 3 3
  198 66 66
  199 11 11
  200 7 7
  201 5 5
  202 17 17
  203 12 12
  204 6 6
  205 6 6
  207 151 151
  208 30 30
  209 26 26
  210 3 3
  211 1 1
  214 15 15
  215 4 4
  216 14 14
  218 5 5
  221 33 33
  222 12 12
  223 10 10
  224 10 10
  225 8 8
  226 10 10
  227 7 7
  228 8 8
  229 8 8
  230 10 10
  231 12 12
  232 14 14
  233 6 6
  234 8 8
  235 8 8
  237 6 6
  238 7 7
  239 8 8
  241 7 7
  242 11 11
  244 30 30
  245 25 25
  246 35 35
  247 8 8
  248 10 10
  249 8 8
  250 8 8
  251 6 6
  253 9 9
  254 7 7
  256 18 18
  258 12 12
  259 10 10
  260 12 12
  261 9 9
  262 7 7
  263 12 12
  265 2 2
  267 6 6
  269 4 4
  270 2 2
  272 420 420
  273 124 124
  274 42 42
  275 6 6
  278 1 1
  281 21 21
  282 7 7
  283 5 5
  286 56 56
  288 35 35
  289 8 8
  291 2 2
  292 1 1
  295 1 1
  300 116 116
  301 30 30
  302 24 24
  303 10 10
  304 2 2
  306 2 2
  311 23 23
  312 10 10
  314 9 9
  315 15 15
  317 5 5
  320 1 1
  326 2 2
  327 4 4
  328 1 1
  330 493 493
  331 147 147
  332 51 51
  333 7 7
  334 2 2
  337 2 2
  342 24 24
  344 3 3
  355 2 2
  356 2 2
  358 70 70
  359 16 16
  360 6 6
  383 2 2
  401 1 1
  404 41 41
  405 9 9
  416 6 6
  417 2 2
  432 333 333
  433 139 139
  434 60 60
  435 17 17
  436 2 2
  447 2 2
  473 1 1
  474 8 8
  475 7 7
  488 3 3
//