ACCESSION: MSBNK-Osaka_Univ-OUF00123
RECORD_TITLE: L-Aspartic acid; GC-EI-TOF; MS; n TMS; RT:556.794 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$NAME: L-Aspartic acid
CH$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$LINK: CHEMSPIDER 5745
CH$LINK: KEGG C00049 D00013
CH$LINK: PUBCHEM CID:5960
CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID7022621

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$CHROMATOGRAPHY: RETENTION_INDEX 1508.216
AC$CHROMATOGRAPHY: RETENTION_TIME 556.794 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0f89-0950000000-f4475587d5a3b20bfc58
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  85 16 16
  86 35 35
  87 18 18
  88 12 12
  89 13 13
  90 2 2
  91 4 4
  92 4 4
  93 11 11
  95 4 4
  96 3 3
  97 1 1
  98 32 32
  99 25 25
  100 773 773
  101 101 101
  102 48 48
  103 54 54
  104 6 6
  105 9 9
  110 2 2
  111 1 1
  112 2 2
  113 6 6
  114 15 15
  115 45 45
  116 41 41
  117 213 213
  118 28 28
  119 39 39
  120 5 5
  121 2 2
  126 4 4
  127 2 2
  128 25 25
  129 17 17
  130 98 98
  131 72 72
  132 55 55
  133 152 152
  134 29 29
  135 18 18
  136 2 2
  140 2 2
  141 2 2
  142 48 48
  143 21 21
  144 25 25
  145 8 8
  146 16 16
  147 432 432
  148 76 76
  149 71 71
  150 11 11
  151 4 4
  154 2 2
  156 1 1
  157 3 3
  158 10 10
  159 9 9
  160 50 50
  161 14 14
  162 5 5
  163 41 41
  164 8 8
  165 3 3
  170 4 4
  171 7 7
  172 25 25
  173 10 10
  174 40 40
  175 10 10
  176 9 9
  177 12 12
  178 2 2
  184 4 4
  185 1 1
  186 1 1
  187 1 1
  188 112 112
  189 33 33
  190 19 19
  191 11 11
  192 2 2
  193 2 2
  200 4 4
  201 2 2
  202 122 122
  203 26 26
  204 36 36
  205 13 13
  206 5 5
  207 3 3
  214 2 2
  215 3 3
  216 56 56
  217 14 14
  218 208 208
  219 42 42
  220 22 22
  221 11 11
  222 2 2
  223 1 1
  230 4 4
  231 6 6
  232 999 999
  233 210 210
  234 95 95
  235 18 18
  236 3 3
  244 11 11
  245 16 16
  246 7 7
  247 2 2
  262 3 3
  292 14 14
  293 4 4
  294 2 2
  306 23 23
  307 9 9
  308 4 4
  309 1 1
  334 13 13
  335 3 3
  336 3 3
  349 6 6
  350 2 2
//