ACCESSION: MSBNK-Osaka_Univ-OUF00499
RECORD_TITLE: beta-Glutamic acid; GC-EI-TOF; MS; n TMS; RT:602.144 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$NAME: b-Glutamic acid
CH$NAME: beta-Glutamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₄
CH$EXACT_MASS: 147.05316
CH$SMILES: NC(CC(O)=O)CC(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)
CH$LINK: CAS 1948-48-7
CH$LINK: CHEMSPIDER 65858
CH$LINK: KEGG C05574
CH$LINK: PUBCHEM CID:73064
CH$LINK: INCHIKEY BBJIPMIXTXKYLZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30173130

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$CHROMATOGRAPHY: RETENTION_INDEX 1601.417
AC$CHROMATOGRAPHY: RETENTION_TIME 602.144 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0f8a-0930000000-e991c48f873025565d8b
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  85 23 23
  86 25 25
  87 21 21
  88 21 21
  89 16 16
  90 5 5
  91 4 4
  92 6 6
  93 8 8
  94 2 2
  95 50 50
  96 7 7
  97 7 7
  98 41 41
  99 70 70
  100 976 976
  101 140 140
  102 57 57
  103 28 28
  104 5 5
  105 10 10
  106 2 2
  107 1 1
  108 1 1
  109 1 1
  110 35 35
  111 4 4
  112 11 11
  113 9 9
  114 101 101
  115 71 71
  116 74 74
  117 313 313
  118 38 38
  119 27 27
  120 3 3
  121 1 1
  122 1 1
  124 2 2
  125 3 3
  126 8 8
  127 2 2
  128 22 22
  129 9 9
  130 16 16
  131 84 84
  132 58 58
  133 140 140
  134 25 25
  135 14 14
  136 2 2
  137 1 1
  139 1 1
  140 6 6
  141 6 6
  142 71 71
  143 16 16
  144 99 99
  145 15 15
  146 22 22
  147 706 706
  148 125 125
  149 86 86
  150 11 11
  151 5 5
  152 1 1
  154 1 1
  155 1 1
  156 6 6
  157 6 6
  158 23 23
  159 9 9
  160 45 45
  161 8 8
  162 5 5
  163 41 41
  164 11 11
  165 5 5
  166 1 1
  167 1 1
  168 3 3
  169 15 15
  170 3 3
  171 3 3
  172 49 49
  173 31 31
  174 93 93
  175 19 19
  176 9 9
  177 2 2
  178 1 1
  182 1 1
  183 1 1
  184 3 3
  185 11 11
  186 4 4
  187 2 2
  188 105 105
  189 58 58
  190 26 26
  191 26 26
  192 6 6
  193 3 3
  199 1 1
  200 27 27
  201 5 5
  202 6 6
  203 2 2
  204 9 9
  205 10 10
  206 4 4
  207 3 3
  208 1 1
  214 3 3
  215 6 6
  216 134 134
  217 33 33
  218 16 16
  219 3 3
  220 1 1
  221 6 6
  222 1 1
  223 1 1
  229 1 1
  230 28 28
  231 10 10
  232 999 999
  233 209 209
  234 92 92
  235 13 13
  236 3 3
  244 1 1
  245 2 2
  246 18 18
  247 5 5
  248 2 2
  258 33 33
  259 37 37
  260 12 12
  261 4 4
  262 3 3
  263 1 1
  272 1 1
  273 1 1
  274 1 1
  290 1 1
  306 48 48
  307 20 20
  308 10 10
  309 3 3
  310 1 1
  331 13 13
  332 10 10
  333 4 4
  334 1 1
  347 3 3
  348 74 74
  349 35 35
  350 14 14
  351 4 4
  352 1 1
  362 1 1
  363 2 2
  364 1 1
//