ACCESSION: MSBNK-Osaka_Univ-OUF00306
RECORD_TITLE: D-Glutamine; GC-EI-TOF; MS; n TMS; RT:675.894 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$NAME: D-Glutamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₀N₂O₃
CH$EXACT_MASS: 146.06914
CH$SMILES: NC(=O)CCC(N)C(O)=O
CH$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-/m1/s1
CH$LINK: CAS 5959-95-5
CH$LINK: CHEBI 17061
CH$LINK: CHEMSPIDER 128633
CH$LINK: KEGG C00819
CH$LINK: PUBCHEM CID:145815
CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-GSVOUGTGSA-N
CH$LINK: COMPTOX DTXSID6046345

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$CHROMATOGRAPHY: RETENTION_INDEX 1765.255
AC$CHROMATOGRAPHY: RETENTION_TIME 675.894 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0910000000-c753448f765ddaf37a19
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  85 10 10
  86 7 7
  87 2 2
  89 7 7
  90 11 11
  92 9 9
  93 4 4
  98 20 20
  99 10 10
  100 111 111
  101 23 23
  102 10 10
  103 15 15
  105 5 5
  112 18 18
  113 19 19
  114 79 79
  115 56 56
  116 62 62
  117 23 23
  121 1 1
  124 4 4
  126 17 17
  127 3 3
  128 120 120
  129 32 32
  130 50 50
  131 113 113
  132 45 45
  133 68 68
  134 18 18
  135 6 6
  139 73 73
  140 27 27
  141 1 1
  142 32 32
  144 13 13
  145 55 55
  146 15 15
  147 225 225
  148 48 48
  149 46 46
  150 2 2
  151 1 1
  152 3 3
  155 351 351
  156 999 999
  157 164 164
  158 59 59
  159 7 7
  164 5 5
  167 10 10
  170 3 3
  172 4 4
  173 8 8
  174 6 6
  175 3 3
  177 2 2
  178 2 2
  181 3 3
  183 3 3
  187 1 1
  188 19 19
  189 3 3
  198 2 2
  203 87 87
  204 14 14
  210 1 1
  216 12 12
  218 19 19
  219 4 4
  222 3 3
  224 4 4
  225 4 4
  227 2 2
  229 27 27
  230 16 16
  232 7 7
  233 2 2
  245 117 117
  246 25 25
  247 4 4
  257 3 3
  258 3 3
  259 4 4
  261 2 2
  265 3 3
  273 4 4
  276 2 2
  277 3 3
  281 1 1
  282 1 1
  284 5 5
  285 2 2
  292 2 2
  296 3 3
  297 5 5
  303 5 5
  317 1 1
  319 6 6
  327 5 5
  333 4 4
  334 2 2
  347 2 2
  370 9 9
  371 6 6
  377 4 4
  379 1 1
  380 4 4
  390 1 1
  394 5 5
  398 1 1
  400 1 1
  405 7 7
  409 3 3
  419 1 1
  425 3 3
  443 1 1
  446 1 1
  455 5 5
  465 2 2
  469 2 2
  473 3 3
  475 1 1
  482 2 2
  488 3 3
  490 5 5
  492 1 1
//