ACCESSION: MSBNK-Osaka_Univ-OUF00371
RECORD_TITLE: N-Acetyl-L-glutamine; GC-EI-TOF; MS; n TMS; RT:746.034 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$NAME: N-Acetyl-L-glutamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₂N₂O₄
CH$EXACT_MASS: 188.07971
CH$SMILES: NC(=O)CCC(NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
CH$LINK: CAS 2490-97-3
CH$LINK: CHEMSPIDER 158492
CH$LINK: PUBCHEM CID:182230
CH$LINK: INCHIKEY KSMRODHGGIIXDV-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID40956739

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$CHROMATOGRAPHY: RETENTION_INDEX 1934.198
AC$CHROMATOGRAPHY: RETENTION_TIME 746.034 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0aos-1910000000-40c3f40b74f5a900e804
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  85 64 64
  86 64 64
  87 59 59
  88 25 25
  89 42 42
  90 157 157
  91 49 49
  92 11 11
  93 13 13
  94 16 16
  95 8 8
  96 9 9
  97 72 72
  98 85 85
  99 664 664
  100 187 187
  101 39 39
  102 35 35
  103 81 81
  104 13 13
  105 8 8
  107 19 19
  108 13 13
  109 4 4
  110 10 10
  111 20 20
  112 87 87
  113 57 57
  114 39 39
  115 224 224
  116 408 408
  117 104 104
  118 35 35
  119 12 12
  124 4 4
  125 121 121
  126 156 156
  127 29 29
  128 260 260
  129 73 73
  130 107 107
  131 289 289
  132 174 174
  133 124 124
  134 22 22
  135 12 12
  136 1 1
  137 1 1
  139 48 48
  140 55 55
  141 17 17
  142 64 64
  143 23 23
  144 509 509
  145 91 91
  146 74 74
  147 421 421
  148 83 83
  149 88 88
  150 13 13
  151 14 14
  152 4 4
  153 43 43
  154 17 17
  155 357 357
  156 999 999
  157 233 233
  158 300 300
  159 46 46
  160 29 29
  161 3 3
  165 2 2
  167 3 3
  168 15 15
  169 4 4
  170 9 9
  171 26 26
  172 24 24
  173 122 122
  174 34 34
  175 7 7
  176 3 3
  177 1 1
  181 4 4
  182 44 44
  183 15 15
  184 60 60
  185 54 54
  186 87 87
  187 13 13
  188 11 11
  189 205 205
  190 31 31
  191 9 9
  194 1 1
  196 1 1
  197 18 18
  198 26 26
  199 30 30
  200 26 26
  201 11 11
  202 127 127
  203 40 40
  204 12 12
  205 2 2
  206 6 6
  207 2 2
  209 1 1
  211 2 2
  213 2 2
  214 18 18
  215 492 492
  216 104 104
  217 32 32
  218 5 5
  225 5 5
  227 28 28
  228 24 24
  229 24 24
  230 178 178
  231 49 49
  232 17 17
  236 1 1
  241 1 1
  242 19 19
  243 5 5
  244 5 5
  245 1 1
  246 5 5
  247 4 4
  248 2 2
  256 2 2
  258 31 31
  259 9 9
  260 4 4
  261 6 6
  262 3 3
  271 3 3
  272 19 19
  273 10 10
  274 8 8
  275 7 7
  276 17 17
  277 6 6
  278 1 1
  280 1 1
  281 2 2
  289 17 17
  290 6 6
  291 1 1
  293 2 2
  299 16 16
  300 30 30
  301 7 7
  302 4 4
  316 1 1
  317 42 42
  318 7 7
  319 3 3
  332 4 4
  333 1 1
  337 1 1
  370 1 1
  392 2 2
  400 1 1
  403 1 1
  421 1 1
  428 2 2
  431 1 1
  432 1 1
  435 1 1
  436 1 1
  438 1 1
  455 1 1
  463 1 1
//