ACCESSION: MSBNK-Osaka_Univ-OUF00464
RECORD_TITLE: Suberic acid; GC-EI-TOF; MS; n TMS; RT:644.017 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$NAME: Suberic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₄O₄
CH$EXACT_MASS: 174.08921
CH$SMILES: OC(=O)CCCCCCC(O)=O
CH$IUPAC: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
CH$LINK: CAS 505-48-6
CH$LINK: CHEBI 9300
CH$LINK: CHEMSPIDER 10025
CH$LINK: KEGG C08278
CH$LINK: LIPIDMAPS LMFA01170001
CH$LINK: PUBCHEM CID:10457
CH$LINK: INCHIKEY TYFQFVWCELRYAO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021644

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$CHROMATOGRAPHY: RETENTION_INDEX 1692.545
AC$CHROMATOGRAPHY: RETENTION_TIME 644.017 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kk-1910000000-952e95dc54b5db1c622b
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
  85 93 93
  86 88 88
  87 48 48
  88 45 45
  89 80 80
  90 13 13
  91 65 65
  92 17 17
  93 356 356
  94 45 45
  95 386 386
  96 49 49
  97 404 404
  98 38 38
  99 104 104
  100 17 17
  101 98 98
  102 22 22
  103 77 77
  104 12 12
  105 24 24
  106 3 3
  107 5 5
  108 3 3
  109 180 180
  110 136 136
  111 188 188
  112 20 20
  113 29 29
  114 11 11
  115 60 60
  116 198 198
  117 745 745
  118 91 91
  119 63 63
  120 10 10
  121 185 185
  122 42 42
  123 7 7
  124 2 2
  125 8 8
  126 3 3
  127 24 24
  128 14 14
  129 999 999
  130 154 154
  131 115 115
  132 88 88
  133 219 219
  134 49 49
  135 32 32
  136 8 8
  137 43 43
  138 452 452
  139 633 633
  140 69 69
  141 37 37
  142 20 20
  143 107 107
  144 46 46
  145 89 89
  146 15 15
  147 625 625
  148 111 111
  149 772 772
  150 120 120
  151 69 69
  152 7 7
  153 6 6
  155 52 52
  156 21 21
  157 74 74
  158 24 24
  159 26 26
  160 5 5
  161 3 3
  162 5 5
  163 6 6
  165 2 2
  166 2 2
  167 7 7
  168 7 7
  169 780 780
  170 137 137
  171 157 157
  172 61 61
  173 19 19
  174 23 23
  175 5 5
  176 1 1
  177 3 3
  179 2 2
  180 2 2
  181 1 1
  182 3 3
  183 13 13
  184 25 25
  185 183 183
  186 65 65
  187 658 658
  188 120 120
  189 49 49
  190 17 17
  191 59 59
  192 10 10
  193 7 7
  194 1 1
  195 2 2
  197 2 2
  199 7 7
  200 63 63
  201 16 16
  202 6 6
  203 30 30
  204 199 199
  205 57 57
  206 19 19
  207 3 3
  210 6 6
  211 71 71
  212 13 13
  213 134 134
  214 28 28
  215 11 11
  216 2 2
  217 215 215
  218 61 61
  219 23 23
  220 4 4
  221 1 1
  223 1 1
  227 1 1
  228 39 39
  229 28 28
  230 7 7
  231 18 18
  232 6 6
  233 2 2
  234 1 1
  241 1 1
  243 16 16
  244 7 7
  245 6 6
  246 4 4
  247 2 2
  248 2 2
  249 1 1
  250 1 1
  251 1 1
  252 1 1
  255 1 1
  256 1 1
  257 2 2
  258 2 2
  259 46 46
  260 19 19
  261 10 10
  262 5 5
  263 2 2
  264 1 1
  265 1 1
  268 1 1
  269 1 1
  271 2 2
  273 1 1
  274 1 1
  275 4 4
  276 10 10
  277 6 6
  278 2 2
  286 3 3
  287 1 1
  302 5 5
  303 345 345
  304 186 186
  305 63 63
  306 15 15
  307 2 2
  319 1 1
  338 1 1
  422 1 1
  449 1 1
  473 1 1
  492 1 1
//