ACCESSION: MSBNK-Osaka_Univ-OUF00263
RECORD_TITLE: Pimelic acid; GC-EI-TOF; MS; n TMS; RT:600.456 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$NAME: Heptanedioate
CH$NAME: Pimelic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₂O₄
CH$EXACT_MASS: 160.07356
CH$SMILES: OC(=O)CCCCCC(O)=O
CH$IUPAC: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
CH$LINK: CAS 111-16-0
CH$LINK: CHEBI 17774 30531
CH$LINK: CHEMSPIDER 376
CH$LINK: KEGG C02656
CH$LINK: LIPIDMAPS LMFA01170051
CH$LINK: PUBCHEM CID:385
CH$LINK: INCHIKEY WLJVNTCWHIRURA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021598

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$CHROMATOGRAPHY: RETENTION_INDEX 1597.871
AC$CHROMATOGRAPHY: RETENTION_TIME 600.456 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-056s-1910000000-58bf29a41b2e4b405df9
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  85 57 57
  86 29 29
  87 24 24
  88 36 36
  89 40 40
  90 7 7
  91 8 8
  92 5 5
  93 8 8
  94 2 2
  95 43 43
  96 53 53
  97 348 348
  98 30 30
  99 66 66
  100 13 13
  101 79 79
  102 16 16
  103 24 24
  104 3 3
  105 11 11
  106 1 1
  107 7 7
  108 1 1
  109 2 2
  110 1 1
  111 8 8
  112 4 4
  113 26 26
  114 9 9
  115 28 28
  116 195 195
  117 392 392
  118 47 47
  119 30 30
  120 3 3
  121 2 2
  122 1 1
  123 10 10
  124 91 91
  125 863 863
  126 75 75
  127 19 19
  128 11 11
  129 406 406
  130 65 65
  131 69 69
  132 46 46
  133 140 140
  134 25 25
  135 17 17
  136 2 2
  137 23 23
  138 2 2
  139 2 2
  140 1 1
  141 3 3
  142 22 22
  143 42 42
  144 9 9
  145 29 29
  146 7 7
  147 593 593
  148 103 103
  149 222 222
  150 33 33
  151 20 20
  152 2 2
  153 4 4
  154 3 3
  155 999 999
  156 153 153
  157 113 113
  158 46 46
  159 19 19
  160 12 12
  161 2 2
  162 3 3
  163 2 2
  167 1 1
  168 3 3
  169 26 26
  170 28 28
  171 100 100
  172 65 65
  173 355 355
  174 53 53
  175 17 17
  176 2 2
  177 1 1
  185 15 15
  186 131 131
  187 27 27
  188 7 7
  189 8 8
  190 4 4
  191 10 10
  192 1 1
  196 2 2
  197 6 6
  198 1 1
  199 121 121
  200 19 19
  201 7 7
  202 1 1
  203 10 10
  204 94 94
  205 22 22
  206 9 9
  207 1 1
  213 1 1
  214 48 48
  215 21 21
  216 4 4
  217 110 110
  218 24 24
  219 11 11
  220 1 1
  229 5 5
  230 1 1
  231 4 4
  232 2 2
  233 1 1
  243 4 4
  244 2 2
  245 18 18
  246 4 4
  247 2 2
  261 5 5
  262 8 8
  263 2 2
  264 1 1
  286 1 1
  288 1 1
  289 198 198
  290 54 54
  291 21 21
  292 3 3
  304 1 1
//