ACCESSION: MSBNK-Osaka_Univ-OUF01010
RECORD_TITLE: L-Aspartic acid; GC-EI-QQ; MS; 3 TBDMS; RT:822.9 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$NAME: L-Aspartic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₇NO₄
CH$EXACT_MASS: 133.03751
CH$SMILES: OC(=O)CC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS 56-84-8
CH$LINK: CHEBI 17053
CH$LINK: KEGG C00049
CH$LINK: KNAPSACK C00001342
CH$LINK: NIKKAJI J9.169C
CH$LINK: PUBCHEM 3351
CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID7022621

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7900A series GC system, Agilent Technologies
AC$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 2131.667
AC$CHROMATOGRAPHY: RETENTION_TIME 822.9 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C22H52NO4Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 478.32041
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-0g4i-6946100000-0ae49e3be0f2f1f92065
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
  51 5 5
  52 11 11
  53 3 3
  54 3 3
  55 9 9
  56 12 12
  57 22 22
  58 14 14
  59 49 49
  60 6 6
  61 5 5
  66 1 1
  67 1 1
  68 1 1
  69 4 4
  70 9 9
  71 3 3
  73 999 999
  74 151 151
  75 180 180
  76 14 14
  77 16 16
  78 6 6
  79 41 41
  80 3 3
  81 2 2
  82 2 2
  83 3 3
  84 5 5
  85 17 17
  86 10 10
  87 10 10
  88 5 5
  89 2 2
  93 1 1
  95 1 1
  96 2 2
  97 4 4
  98 8 8
  99 32 32
  100 68 68
  101 19 19
  102 10 10
  103 33 33
  104 4 4
  105 3 3
  110 2 2
  111 2 2
  112 3 3
  113 8 8
  115 200 200
  116 37 37
  117 140 140
  118 19 19
  119 17 17
  120 2 2
  121 2 2
  126 6 6
  127 5 5
  128 38 38
  129 18 18
  130 57 57
  131 30 30
  132 74 74
  133 145 145
  134 30 30
  135 17 17
  136 3 3
  137 1 1
  140 2 2
  142 70 70
  143 14 14
  144 18 18
  145 10 10
  147 572 572
  148 93 93
  149 77 77
  150 11 11
  151 6 6
  152 1 1
  154 3 3
  155 2 2
  156 6 6
  157 8 8
  158 18 18
  159 40 40
  160 42 42
  161 11 11
  162 7 7
  163 2 2
  168 1 1
  170 5 5
  171 3 3
  172 12 12
  173 23 23
  174 26 26
  175 14 14
  176 7 7
  177 7 7
  178 2 2
  180 2 2
  184 35 35
  185 12 12
  186 8 8
  187 5 5
  188 50 50
  189 130 130
  190 30 30
  191 19 19
  192 5 5
  193 4 4
  200 5 5
  201 2 2
  202 36 36
  203 10 10
  204 12 12
  205 5 5
  206 14 14
  207 27 27
  208 6 6
  209 3 3
  213 7 7
  214 5 5
  216 65 65
  217 13 13
  218 18 18
  219 5 5
  220 3 3
  221 17 17
  222 4 4
  223 3 3
  228 2 2
  230 8 8
  231 10 10
  232 6 6
  233 10 10
  234 3 3
  235 4 4
  242 1 1
  244 286 286
  245 71 71
  246 36 36
  247 7 7
  248 3 3
  249 2 2
  256 2 2
  258 83 83
  259 19 19
  260 12 12
  261 3 3
  262 1 1
  263 3 3
  270 2 2
  272 17 17
  273 12 12
  274 4 4
  275 1 1
  276 2 2
  277 16 16
  278 3 3
  279 2 2
  281 2 2
  283 2 2
  286 71 71
  287 66 66
  288 20 20
  289 15 15
  290 3 3
  291 1 1
  300 6 6
  302 748 748
  303 183 183
  304 70 70
  305 12 12
  306 2 2
  314 1 1
  316 356 356
  317 92 92
  318 36 36
  319 9 9
  320 2 2
  328 3 3
  329 3 3
  332 1 1
  344 1 1
  346 10 10
  347 3 3
  348 2 2
  376 47 47
  377 17 17
  378 7 7
  379 2 2
  390 129 129
  391 43 43
  392 19 19
  393 4 4
  400 2 2
  401 1 1
  402 1 1
  418 223 223
  419 77 77
  420 35 35
  421 9 9
  432 2 2
  460 9 9
  461 3 3
  462 1 1
//