ACCESSION: MSBNK-Osaka_Univ-OUF00021
RECORD_TITLE: 2-Aminopimelic acid; GC-EI-TOF; MS; n TMS; RT:691.063 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$NAME: 2-Aminopimelic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₃NO₄
CH$EXACT_MASS: 175.08446
CH$SMILES: OC(=O)CCCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)
CH$LINK: CAS 627-76-9
CH$LINK: CHEBI 279120
CH$LINK: CHEMSPIDER 91360
CH$LINK: PUBCHEM CID:101122
CH$LINK: INCHIKEY JUQLUIFNNFIIKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00978316

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$CHROMATOGRAPHY: RETENTION_INDEX 1800.048
AC$CHROMATOGRAPHY: RETENTION_TIME 691.063 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0g4i-0930000000-519bd6a715e9e75c1f8d
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
  85 29 29
  86 35 35
  87 21 21
  88 14 14
  89 16 16
  90 18 18
  91 6 6
  92 5 5
  93 8 8
  94 82 82
  95 73 73
  96 14 14
  97 9 9
  98 27 27
  99 22 22
  100 553 553
  101 81 81
  102 97 97
  103 52 52
  104 11 11
  105 8 8
  106 2 2
  107 1 1
  108 2 2
  109 2 2
  110 17 17
  111 8 8
  112 106 106
  113 20 20
  114 57 57
  115 118 118
  116 132 132
  117 66 66
  118 356 356
  119 50 50
  120 18 18
  121 2 2
  122 23 23
  123 7 7
  124 3 3
  125 7 7
  126 17 17
  127 6 6
  128 189 189
  129 83 83
  130 44 44
  131 58 58
  132 47 47
  133 125 125
  134 23 23
  135 16 16
  136 3 3
  137 1 1
  138 3 3
  139 3 3
  140 12 12
  141 50 50
  142 37 37
  143 13 13
  144 7 7
  145 7 7
  146 10 10
  147 387 387
  148 74 74
  149 89 89
  150 16 16
  151 12 12
  152 13 13
  153 6 6
  154 13 13
  155 51 51
  156 31 31
  157 91 91
  158 23 23
  159 53 53
  160 13 13
  161 9 9
  162 2 2
  163 5 5
  164 2 2
  165 1 1
  166 7 7
  167 78 78
  168 132 132
  169 69 69
  170 21 21
  171 8 8
  172 16 16
  173 6 6
  174 31 31
  175 7 7
  176 9 9
  177 7 7
  178 3 3
  179 3 3
  180 2 2
  181 1 1
  182 7 7
  183 2 2
  184 329 329
  185 61 61
  186 35 35
  187 8 8
  188 7 7
  189 4 4
  190 8 8
  191 7 7
  192 8 8
  193 3 3
  194 3 3
  195 1 1
  196 15 15
  197 6 6
  198 2 2
  199 1 1
  200 3 3
  201 1 1
  202 20 20
  203 11 11
  204 5 5
  205 3 3
  206 1 1
  207 2 2
  212 4 4
  213 1 1
  214 7 7
  215 3 3
  216 7 7
  217 5 5
  218 71 71
  219 25 25
  220 10 10
  221 5 5
  222 2 2
  223 1 1
  224 1 1
  225 2 2
  226 2 2
  227 1 1
  228 2 2
  229 2 2
  230 4 4
  231 4 4
  232 4 4
  233 2 2
  234 1 1
  235 1 1
  236 1 1
  237 1 1
  239 1 1
  240 1 1
  241 3 3
  242 6 6
  243 4 4
  244 4 4
  245 2 2
  246 2 2
  247 1 1
  248 1 1
  251 1 1
  252 1 1
  256 1 1
  257 2 2
  258 48 48
  259 14 14
  260 7 7
  261 1 1
  272 2 2
  273 5 5
  274 999 999
  275 287 287
  276 116 116
  277 21 21
  278 4 4
  286 53 53
  287 17 17
  288 7 7
  289 1 1
  302 1 1
  347 1 1
  348 28 28
  349 15 15
  350 8 8
  351 2 2
  375 2 2
  376 36 36
  377 19 19
  378 8 8
  379 2 2
  391 6 6
  392 2 2
  393 1 1
//