ACCESSION: MSBNK-Osaka_Univ-OUF01013
RECORD_TITLE: L-Asparagine; GC-EI-QQ; MS; 3 TBDMS; RT:876.24 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$NAME: L-Asparagine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₈N₂O₃
CH$EXACT_MASS: 132.05349
CH$SMILES: NC(=O)C[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS 70-47-3
CH$LINK: CHEBI 17196
CH$LINK: KEGG C00152
CH$LINK: KNAPSACK C00001341
CH$LINK: NIKKAJI J9.178B
CH$LINK: PUBCHEM 3452
CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID10883220

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7903A series GC system, Agilent Technologies
AC$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 2283.101
AC$CHROMATOGRAPHY: RETENTION_TIME 876.24 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C22H53N2O3Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 477.33639
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-00di-4931100000-17f149310ce3a0f748d1
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
  54 2 2
  55 4 4
  56 6 6
  57 20 20
  58 10 10
  59 40 40
  60 7 7
  61 5 5
  69 2 2
  70 4 4
  71 2 2
  73 999 999
  74 129 129
  75 171 171
  76 13 13
  77 7 7
  83 2 2
  84 4 4
  85 13 13
  86 12 12
  87 9 9
  88 4 4
  89 1 1
  96 1 1
  97 3 3
  98 8 8
  99 25 25
  100 74 74
  101 18 18
  102 24 24
  103 24 24
  104 4 4
  105 2 2
  110 3 3
  111 2 2
  112 2 2
  113 6 6
  115 128 128
  116 184 184
  117 58 58
  118 19 19
  119 10 10
  120 2 2
  125 12 12
  126 6 6
  128 80 80
  129 21 21
  130 45 45
  131 30 30
  132 63 63
  133 102 102
  134 23 23
  135 12 12
  136 2 2
  137 2 2
  140 3 3
  142 34 34
  143 17 17
  144 78 78
  145 14 14
  147 442 442
  148 84 84
  149 76 76
  150 11 11
  151 5 5
  153 4 4
  154 4 4
  155 5 5
  156 64 64
  158 331 331
  159 58 58
  160 45 45
  161 9 9
  162 7 7
  163 2 2
  168 2 2
  169 2 2
  170 6 6
  171 5 5
  172 22 22
  174 260 260
  175 40 40
  176 17 17
  177 9 9
  178 2 2
  180 3 3
  183 43 43
  184 16 16
  185 7 7
  186 12 12
  188 33 33
  189 78 78
  190 19 19
  191 10 10
  192 3 3
  193 1 1
  199 13 13
  200 9 9
  201 17 17
  202 18 18
  203 6 6
  204 14 14
  205 11 11
  206 9 9
  207 8 8
  208 2 2
  209 1 1
  211 5 5
  212 3 3
  213 2 2
  214 4 4
  216 11 11
  217 6 6
  218 8 8
  219 2 2
  220 2 2
  221 6 6
  222 2 2
  227 3 3
  228 3 3
  230 78 78
  232 116 116
  233 23 23
  234 10 10
  235 2 2
  241 2 2
  242 3 3
  244 195 195
  245 61 61
  246 23 23
  247 6 6
  248 13 13
  249 3 3
  250 1 1
  257 73 73
  258 40 40
  259 22 22
  260 10 10
  261 3 3
  262 11 11
  263 3 3
  264 1 1
  270 3 3
  272 36 36
  273 9 9
  274 5 5
  275 2 2
  276 2 2
  285 47 47
  286 39 39
  287 12 12
  288 9 9
  289 2 2
  290 1 1
  297 12 12
  298 4 4
  299 4 4
  300 5 5
  302 235 235
  303 63 63
  304 25 25
  305 4 4
  313 1 1
  315 85 85
  316 27 27
  317 12 12
  318 4 4
  319 1 1
  326 14 14
  327 12 12
  328 4 4
  329 1 1
  342 7 7
  343 8 8
  344 3 3
  346 2 2
  359 2 2
  376 3 3
  389 2 2
  400 32 32
  401 12 12
  402 6 6
  417 320 320
  418 117 117
  419 52 52
  420 12 12
  421 3 3
  459 6 6
  460 2 2
  461 1 1
  474 2 2
  475 1 1
//