ACCESSION: MSBNK-Osaka_Univ-OUF00384
RECORD_TITLE: N-Carbamoyl-L-Aspartic acid; GC-EI-TOF; MS; n TMS; RT:743.172 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$NAME: N-Carbamoyl-L-Aspartate
CH$NAME: N-Carbamoyl-L-Aspartic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₈N₂O₅
CH$EXACT_MASS: 176.04332
CH$SMILES: NC(=O)NC(CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
CH$LINK: CAS 923-37-5
CH$LINK: CHEMSPIDER 273
CH$LINK: PUBCHEM CID:279
CH$LINK: INCHIKEY HLKXYZVTANABHZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30864374

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$CHROMATOGRAPHY: RETENTION_INDEX 1926.943
AC$CHROMATOGRAPHY: RETENTION_TIME 743.172 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-03di-0910000000-88432617dfb902263684
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  85 15 15
  86 25 25
  87 17 17
  88 11 11
  89 11 11
  90 3 3
  91 3 3
  92 2 2
  93 4 4
  95 4 4
  96 4 4
  97 1 1
  98 17 17
  99 32 32
  100 239 239
  101 47 47
  102 36 36
  103 18 18
  104 3 3
  105 3 3
  110 1 1
  111 1 1
  112 1 1
  113 9 9
  114 10 10
  115 20 20
  116 302 302
  117 213 213
  118 37 37
  119 18 18
  120 1 1
  121 1 1
  125 6 6
  126 4 4
  127 4 4
  128 18 18
  129 24 24
  130 168 168
  131 54 54
  132 35 35
  133 89 89
  134 18 18
  135 12 12
  136 1 1
  137 1 1
  139 1 1
  140 2 2
  141 6 6
  142 8 8
  143 41 41
  144 71 71
  145 13 13
  146 25 25
  147 187 187
  148 36 36
  149 58 58
  150 9 9
  151 4 4
  155 3 3
  156 1 1
  157 7 7
  158 12 12
  159 33 33
  160 999 999
  161 132 132
  162 46 46
  163 5 5
  164 1 1
  169 9 9
  170 2 2
  171 16 16
  172 21 21
  173 12 12
  174 30 30
  175 6 6
  176 5 5
  177 1 1
  183 1 1
  184 3 3
  185 6 6
  186 2 2
  187 12 12
  188 8 8
  189 13 13
  190 7 7
  191 4 4
  192 1 1
  199 2 2
  200 1 1
  201 1 1
  202 9 9
  203 3 3
  204 3 3
  205 2 2
  206 1 1
  213 4 4
  214 1 1
  215 13 13
  216 8 8
  217 8 8
  218 3 3
  219 1 1
  220 25 25
  221 6 6
  222 2 2
  229 3 3
  230 1 1
  231 24 24
  232 9 9
  233 2 2
  234 39 39
  235 9 9
  236 4 4
  237 1 1
  243 2 2
  244 12 12
  245 39 39
  246 12 12
  247 5 5
  248 1 1
  256 4 4
  257 4 4
  258 2 2
  259 18 18
  260 4 4
  261 3 3
  262 12 12
  263 3 3
  264 1 1
  271 1 1
  275 62 62
  276 16 16
  277 13 13
  278 3 3
  279 1 1
  287 3 3
  289 3 3
  290 1 1
  292 2 2
  306 5 5
  307 2 2
  334 2 2
  335 1 1
  349 1 1
  376 2 2
  377 30 30
  378 12 12
  379 5 5
  380 1 1
//