ACCESSION: MSBNK-Osaka_Univ-OUF00367
RECORD_TITLE: N-Acetyl-L-aspartic acid; GC-EI-TOF; MS; n TMS; RT:625.081 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$CHROMATOGRAPHY: RETENTION_INDEX 1651.334
AC$CHROMATOGRAPHY: RETENTION_TIME 625.081 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0cdi-0910000000-80f173aa655a9e8604b5
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  85 48 48
  86 35 35
  87 32 32
  88 22 22
  89 28 28
  90 1 1
  91 10 10
  92 4 4
  93 5 5
  96 3 3
  97 1 1
  98 27 27
  99 30 30
  100 172 172
  101 60 60
  102 52 52
  103 36 36
  104 4 4
  105 6 6
  108 1 1
  111 33 33
  112 82 82
  113 10 10
  114 34 34
  115 41 41
  116 397 397
  117 159 159
  118 52 52
  119 20 20
  120 2 2
  121 2 2
  123 1 1
  125 1 1
  126 5 5
  127 3 3
  128 16 16
  129 116 116
  130 168 168
  131 69 69
  132 31 31
  133 95 95
  134 15 15
  135 10 10
  136 2 2
  139 6 6
  140 3 3
  141 7 7
  142 155 155
  143 41 41
  144 300 300
  145 53 53
  146 41 41
  147 441 441
  148 77 77
  149 63 63
  150 3 3
  151 2 2
  155 8 8
  156 11 11
  157 15 15
  158 999 999
  159 147 147
  160 502 502
  161 64 64
  162 22 22
  163 3 3
  170 4 4
  171 13 13
  172 56 56
  173 28 28
  174 12 12
  175 5 5
  182 1 1
  183 1 1
  184 24 24
  185 13 13
  186 104 104
  187 18 18
  188 7 7
  190 2 2
  191 6 6
  192 2 2
  193 4 4
  198 2 2
  200 3 3
  201 24 24
  202 316 316
  203 57 57
  204 16 16
  205 3 3
  206 1 1
  209 1 1
  214 114 114
  215 15 15
  216 7 7
  217 46 46
  218 7 7
  219 3 3
  220 2 2
  228 1 1
  229 12 12
  231 2 2
  232 5 5
  234 10 10
  235 2 2
  240 2 2
  245 97 97
  246 19 19
  247 9 9
  248 1 1
  257 1 1
  259 1 1
  262 1 1
  263 2 2
  273 1 1
  275 48 48
  276 32 32
  277 11 11
  278 5 5
  296 2 2
  303 4 4
  304 126 126
  305 27 27
  306 7 7
  307 1 1
  309 1 1
  312 1 1
  317 1 1
  319 1 1
  324 1 1
  328 1 1
  333 1 1
  340 1 1
  341 1 1
  344 1 1
  354 1 1
  360 1 1
  369 1 1
  381 2 2
  387 1 1
  388 1 1
  399 1 1
  400 1 1
  402 1 1
  403 2 2
  404 1 1
  416 1 1
  418 1 1
  426 1 1
  430 1 1
  432 1 1
  437 1 1
  439 1 1
  444 1 1
  448 1 1
  452 2 2
  453 2 2
  463 1 1
  465 2 2
  468 2 2
  473 1 1
  474 1 1
  477 1 1
  484 1 1
  486 1 1
  490 2 2
  497 1 1
  499 1 1
//