ACCESSION: MSBNK-Osaka_Univ-OUF00248
RECORD_TITLE: L-Glutamic acid; GC-EI-TOF; MS; n TMS; RT:605.644 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$NAME: L-Glutamic acid
CH$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 29985 29988
CH$LINK: CHEMSPIDER 30572
CH$LINK: KEGG C00025 D00007
CH$LINK: PUBCHEM CID:33032
CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID5020659

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$CHROMATOGRAPHY: RETENTION_INDEX 1609.034
AC$CHROMATOGRAPHY: RETENTION_TIME 605.644 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-002b-0940000000-4e285988bc537825d94d
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  85 75 75
  86 48 48
  87 25 25
  88 15 15
  89 18 18
  90 6 6
  91 3 3
  92 5 5
  93 10 10
  94 3 3
  95 15 15
  96 7 7
  97 8 8
  98 36 36
  99 33 33
  100 268 268
  101 59 59
  102 33 33
  103 50 50
  104 6 6
  105 13 13
  106 1 1
  108 2 2
  110 7 7
  111 4 4
  112 41 41
  113 41 41
  114 68 68
  115 63 63
  116 34 34
  117 58 58
  118 11 11
  119 20 20
  120 1 1
  121 1 1
  124 2 2
  125 2 2
  126 9 9
  127 6 6
  128 795 795
  129 183 183
  130 74 74
  131 87 87
  132 59 59
  133 172 172
  134 33 33
  135 20 20
  136 1 1
  139 2 2
  140 87 87
  141 14 14
  142 14 14
  143 13 13
  144 13 13
  145 9 9
  146 9 9
  147 555 555
  148 102 102
  149 140 140
  150 21 21
  151 9 9
  152 1 1
  153 1 1
  154 11 11
  155 9 9
  156 490 490
  157 89 89
  158 108 108
  159 25 25
  160 10 10
  161 3 3
  162 2 2
  163 3 3
  168 6 6
  169 1 1
  170 3 3
  171 2 2
  172 13 13
  173 8 8
  174 54 54
  175 9 9
  176 5 5
  177 6 6
  179 1 1
  182 1 1
  184 4 4
  185 2 2
  186 16 16
  187 3 3
  188 8 8
  189 7 7
  190 4 4
  191 4 4
  192 2 2
  193 1 1
  195 1 1
  198 2 2
  199 1 1
  200 3 3
  201 4 4
  202 21 21
  203 13 13
  204 57 57
  205 15 15
  206 7 7
  207 2 2
  208 1 1
  209 1 1
  213 1 1
  214 21 21
  215 7 7
  216 12 12
  217 2 2
  218 62 62
  219 19 19
  220 5 5
  221 25 25
  222 6 6
  223 4 4
  228 2 2
  229 3 3
  230 202 202
  231 49 49
  232 26 26
  233 4 4
  244 3 3
  245 23 23
  246 999 999
  247 227 227
  248 98 98
  249 17 17
  250 2 2
  258 36 36
  259 9 9
  260 5 5
  261 1 1
  272 1 1
  273 3 3
  274 9 9
  275 4 4
  276 4 4
  285 1 1
  316 1 1
  320 9 9
  321 3 3
  322 1 1
  332 1 1
  348 47 47
  349 18 18
  350 7 7
  362 2 2
  363 23 23
  364 9 9
  365 3 3
  366 1 1
  378 1 1
  383 1 1
  395 1 1
  431 1 1
  462 1 1
  498 1 1
//