ACCESSION: MSBNK-Osaka_Univ-OUF00368
RECORD_TITLE: N-Acetyl-L-aspartic acid; GC-EI-TOF; MS; n TMS; RT:627.079 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$NAME: N-Acetyl-L-aspartic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₉NO₅
CH$EXACT_MASS: 175.04807
CH$SMILES: CC(=O)N[C@@H](CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
CH$LINK: CAS 997-55-7
CH$LINK: CHEBI 16953 21547
CH$LINK: CHEMSPIDER 58576
CH$LINK: KEGG C01042
CH$LINK: PUBCHEM CID:65065
CH$LINK: INCHIKEY OTCCIMWXFLJLIA-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID40897219

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$CHROMATOGRAPHY: RETENTION_INDEX 1655.683
AC$CHROMATOGRAPHY: RETENTION_TIME 627.079 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-008a-0930000000-63ecd768773360e39272
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
  85 66 66
  86 46 46
  87 38 38
  88 21 21
  89 44 44
  90 7 7
  91 6 6
  92 11 11
  93 14 14
  94 12 12
  95 7 7
  96 23 23
  97 9 9
  98 57 57
  99 64 64
  100 320 320
  101 141 141
  102 62 62
  103 54 54
  104 8 8
  105 20 20
  106 2 2
  107 1 1
  108 2 2
  110 3 3
  111 21 21
  112 777 777
  113 72 72
  114 110 110
  115 90 90
  116 434 434
  117 177 177
  118 41 41
  119 42 42
  120 5 5
  121 3 3
  124 4 4
  125 1 1
  126 13 13
  127 25 25
  128 48 48
  129 199 199
  130 122 122
  131 183 183
  132 50 50
  133 371 371
  134 59 59
  135 47 47
  136 6 6
  137 2 2
  139 9 9
  140 32 32
  141 9 9
  142 226 226
  143 59 59
  144 135 135
  145 37 37
  146 18 18
  147 999 999
  148 171 171
  149 214 214
  150 34 34
  151 16 16
  152 1 1
  153 1 1
  154 7 7
  155 37 37
  156 280 280
  157 70 70
  158 209 209
  159 43 43
  160 78 78
  161 19 19
  162 4 4
  163 18 18
  164 2 2
  165 1 1
  166 1 1
  167 1 1
  168 8 8
  169 11 11
  170 11 11
  171 27 27
  172 39 39
  173 20 20
  174 27 27
  175 31 31
  176 14 14
  177 13 13
  178 2 2
  179 2 2
  182 2 2
  183 27 27
  184 960 960
  185 154 154
  186 93 93
  187 14 14
  188 31 31
  189 26 26
  190 22 22
  191 25 25
  192 6 6
  193 3 3
  198 2 2
  200 6 6
  201 9 9
  202 53 53
  203 31 31
  204 37 37
  205 17 17
  206 6 6
  207 7 7
  208 1 1
  209 1 1
  211 14 14
  212 3 3
  213 5 5
  214 32 32
  215 9 9
  216 31 31
  217 35 35
  218 100 100
  219 30 30
  220 11 11
  221 10 10
  222 2 2
  223 2 2
  226 1 1
  227 1 1
  228 2 2
  229 4 4
  230 324 324
  231 76 76
  232 200 200
  233 50 50
  234 23 23
  235 3 3
  236 1 1
  237 1 1
  240 2 2
  242 2 2
  243 1 1
  244 6 6
  245 268 268
  246 61 61
  247 30 30
  248 4 4
  249 2 2
  256 1 1
  258 84 84
  259 30 30
  260 53 53
  261 11 11
  262 5 5
  263 2 2
  265 1 1
  272 6 6
  273 44 44
  274 874 874
  275 223 223
  276 93 93
  277 16 16
  278 4 4
  286 36 36
  287 8 8
  288 6 6
  289 2 2
  300 1 1
  301 75 75
  302 23 23
  303 8 8
  304 17 17
  305 3 3
  306 20 20
  307 5 5
  308 2 2
  309 1 1
  317 7 7
  318 2 2
  319 2 2
  348 38 38
  349 23 23
  350 9 9
  351 3 3
  375 4 4
  376 104 104
  377 43 43
  378 17 17
  379 3 3
  391 27 27
  392 9 9
  393 3 3
  394 1 1
//