ACCESSION: MSBNK-Osaka_Univ-OUF01015
RECORD_TITLE: L-Glutamine; GC-EI-QQ; MS; 3 TBDMS; RT:916.38 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$NAME: L-Glutamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₀N₂O₃
CH$EXACT_MASS: 146.06914
CH$SMILES: NC(=O)CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS 56-85-9
CH$LINK: CHEBI 18050
CH$LINK: KEGG C00064
CH$LINK: KNAPSACK C00001359
CH$LINK: NIKKAJI J9.170G
CH$LINK: PUBCHEM 3364
CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID1023100

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7905A series GC system, Agilent Technologies
AC$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 2406.391
AC$CHROMATOGRAPHY: RETENTION_TIME 916.38 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C23H55N2O3Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 491.35204
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-00dj-4921200000-5446333d9aa592da8a07
PK$NUM_PEAK: 259
PK$PEAK: m/z int. rel.int.
  51 1 1
  53 2 2
  54 3 3
  55 7 7
  56 24 24
  57 20 20
  58 11 11
  59 44 44
  60 7 7
  61 6 6
  66 1 1
  67 1 1
  68 3 3
  69 2 2
  70 3 3
  71 2 2
  73 999 999
  74 123 123
  75 226 226
  76 17 17
  77 13 13
  78 1 1
  79 3 3
  81 2 2
  83 36 36
  84 26 26
  85 21 21
  86 12 12
  87 7 7
  88 5 5
  89 2 2
  91 3 3
  92 1 1
  93 1 1
  94 3 3
  95 2 2
  96 4 4
  97 4 4
  98 11 11
  99 32 32
  100 69 69
  101 23 23
  102 15 15
  103 21 21
  104 3 3
  105 3 3
  107 3 3
  110 2 2
  111 5 5
  112 15 15
  113 8 8
  114 37 37
  115 141 141
  116 40 40
  117 87 87
  118 15 15
  119 12 12
  120 2 2
  121 3 3
  124 4 4
  125 2 2
  126 9 9
  128 98 98
  129 25 25
  130 31 31
  131 31 31
  132 67 67
  133 123 123
  134 23 23
  135 15 15
  136 2 2
  137 1 1
  139 35 35
  140 15 15
  142 257 257
  143 37 37
  144 30 30
  145 8 8
  147 449 449
  148 101 101
  149 110 110
  150 16 16
  151 9 9
  152 2 2
  153 2 2
  154 9 9
  155 11 11
  156 25 25
  157 19 19
  158 27 27
  159 16 16
  160 31 31
  161 10 10
  162 7 7
  163 2 2
  165 3 3
  166 1 1
  168 233 233
  169 40 40
  170 77 77
  171 17 17
  172 21 21
  173 31 31
  174 35 35
  175 19 19
  176 7 7
  177 6 6
  178 10 10
  181 10 10
  182 7 7
  183 3 3
  184 20 20
  185 8 8
  186 21 21
  187 16 16
  188 17 17
  189 62 62
  190 19 19
  191 13 13
  192 3 3
  193 3 3
  195 2 2
  197 215 215
  198 467 467
  199 86 86
  200 27 27
  201 8 8
  202 11 11
  203 5 5
  204 4 4
  205 5 5
  206 6 6
  207 31 31
  208 8 8
  209 6 6
  210 1 1
  211 1 1
  212 1 1
  213 9 9
  214 26 26
  215 11 11
  216 10 10
  217 3 3
  218 5 5
  219 3 3
  221 16 16
  222 4 4
  223 3 3
  224 1 1
  225 7 7
  226 3 3
  227 3 3
  228 3 3
  230 58 58
  231 28 28
  232 12 12
  233 4 4
  234 2 2
  235 3 3
  239 1 1
  241 5 5
  242 9 9
  243 5 5
  244 9 9
  245 26 26
  246 21 21
  247 8 8
  248 3 3
  249 1 1
  253 6 6
  254 2 2
  255 7 7
  256 7 7
  258 76 76
  259 22 22
  260 10 10
  261 2 2
  263 4 4
  265 1 1
  267 1 1
  269 1 1
  271 183 183
  272 86 86
  273 29 29
  274 13 13
  275 4 4
  276 1 1
  281 7 7
  282 4 4
  283 5 5
  284 4 4
  285 1 1
  287 4 4
  288 3 3
  290 7 7
  291 2 2
  297 1 1
  299 92 92
  300 41 41
  301 15 15
  302 31 31
  303 16 16
  304 8 8
  305 2 2
  311 27 27
  312 8 8
  313 7 7
  314 3 3
  315 2 2
  316 17 17
  317 6 6
  318 3 3
  327 4 4
  329 207 207
  330 59 59
  331 21 21
  332 7 7
  333 2 2
  337 2 2
  338 1 1
  339 6 6
  341 17 17
  342 8 8
  343 4 4
  355 2 2
  357 118 118
  358 39 39
  359 15 15
  360 6 6
  361 2 2
  373 1 1
  385 51 51
  386 20 20
  387 9 9
  388 2 2
  406 1 1
  413 24 24
  414 11 11
  415 7 7
  416 2 2
  417 9 9
  418 4 4
  419 1 1
  431 465 465
  432 175 175
  433 78 78
  434 19 19
  435 5 5
  455 2 2
  456 1 1
  470 4 4
  471 2 2
  473 17 17
  474 7 7
  475 4 4
  488 11 11
  489 5 5
  490 2 2
  545 1 1
//