ACCESSION: MSBNK-Osaka_Univ-OUF00018
RECORD_TITLE: 2-Aminoadipic acid; GC-EI-TOF; MS; n TMS; RT:649.043 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$NAME: 2-Aminoadipic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₁NO₄
CH$EXACT_MASS: 161.06881
CH$SMILES: OC(=O)CCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
CH$LINK: CAS 1118-90-7
CH$LINK: CHEBI 17082 37023
CH$LINK: CHEMSPIDER 83182
CH$LINK: KEGG C00956
CH$LINK: PUBCHEM CID:92136
CH$LINK: INCHIKEY OYIFNHCXNCRBQI-BYPYZUCNSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 1703.670
AC$CHROMATOGRAPHY: RETENTION_TIME 649.043 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-016r-0950000000-6a3eb107b74661e18925
PK$NUM_PEAK: 221
PK$PEAK: m/z int. rel.int.
  85 67 67
  86 56 56
  87 61 61
  88 33 33
  89 57 57
  90 3 3
  91 8 8
  92 2 2
  93 3 3
  96 38 38
  97 16 16
  98 187 187
  99 57 57
  100 449 449
  101 53 53
  102 51 51
  103 340 340
  104 82 82
  105 59 59
  106 20 20
  107 1 1
  108 41 41
  109 16 16
  110 6 6
  111 5 5
  112 23 23
  113 31 31
  114 53 53
  115 262 262
  116 109 109
  117 276 276
  118 51 51
  119 26 26
  120 6 6
  121 5 5
  124 3 3
  126 16 16
  127 10 10
  128 679 679
  129 781 781
  130 186 186
  131 223 223
  132 85 85
  133 257 257
  134 71 71
  135 40 40
  136 11 11
  137 4 4
  138 9 9
  139 4 4
  140 4 4
  141 14 14
  142 45 45
  143 16 16
  144 19 19
  145 34 34
  146 23 23
  147 561 561
  148 203 203
  149 185 185
  150 35 35
  151 9 9
  152 8 8
  153 8 8
  154 86 86
  155 27 27
  156 41 41
  157 36 36
  158 26 26
  159 19 19
  160 9 9
  161 12 12
  163 41 41
  164 6 6
  165 6 6
  166 1 1
  167 2 2
  168 14 14
  169 8 8
  170 122 122
  171 32 32
  172 59 59
  173 22 22
  174 45 45
  175 26 26
  176 11 11
  177 1 1
  178 12 12
  181 9 9
  182 31 31
  183 6 6
  184 3 3
  185 8 8
  186 8 8
  187 2 2
  188 47 47
  189 182 182
  190 60 60
  191 89 89
  192 23 23
  193 17 17
  194 2 2
  195 7 7
  197 5 5
  198 6 6
  200 9 9
  201 6 6
  202 35 35
  203 82 82
  204 83 83
  205 209 209
  206 106 106
  207 61 61
  208 13 13
  212 2 2
  213 8 8
  216 20 20
  217 999 999
  218 413 413
  219 187 187
  220 56 56
  221 42 42
  222 2 2
  223 10 10
  224 1 1
  226 8 8
  228 22 22
  229 5 5
  230 16 16
  231 3 3
  232 6 6
  233 1 1
  234 10 10
  235 1 1
  236 2 2
  237 4 4
  238 5 5
  239 1 1
  240 1 1
  241 10 10
  242 15 15
  243 28 28
  244 194 194
  245 53 53
  246 29 29
  247 12 12
  248 2 2
  249 1 1
  252 5 5
  253 2 2
  254 1 1
  256 2 2
  257 1 1
  259 11 11
  260 847 847
  261 213 213
  262 86 86
  263 17 17
  264 5 5
  265 4 4
  266 8 8
  270 3 3
  272 74 74
  273 20 20
  274 8 8
  275 3 3
  277 20 20
  278 17 17
  279 1 1
  280 3 3
  284 2 2
  286 4 4
  287 3 3
  288 18 18
  290 6 6
  291 29 29
  292 2 2
  293 8 8
  294 2 2
  303 4 4
  305 15 15
  306 19 19
  307 4 4
  308 15 15
  309 15 15
  310 8 8
  318 12 12
  320 13 13
  321 17 17
  322 15 15
  323 3 3
  324 1 1
  325 1 1
  331 3 3
  334 17 17
  336 6 6
  362 39 39
  363 19 19
  364 10 10
  365 6 6
  366 2 2
  368 4 4
  376 2 2
  377 14 14
  378 9 9
  379 4 4
  381 2 2
  389 1 1
  397 3 3
  398 2 2
  407 3 3
  409 5 5
  411 2 2
  413 1 1
  421 1 1
  423 2 2
  425 3 3
  426 4 4
  446 1 1
  491 1 1
  498 1 1
//