ACCESSION: MSBNK-Osaka_Univ-OUF00101
RECORD_TITLE: Adipic acid; GC-EI-TOF; MS; n TMS; RT:552.809 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$NAME: Adipic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₄
CH$EXACT_MASS: 146.05791
CH$SMILES: OC(=O)CCCCC(O)=O
CH$IUPAC: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
CH$LINK: CAS 124-04-9
CH$LINK: CHEBI 17128 30832 30833
CH$LINK: CHEMSPIDER 191
CH$LINK: KEGG C06104 D02145
CH$LINK: LIPIDMAPS LMFA01170048
CH$LINK: PUBCHEM CID:196
CH$LINK: INCHIKEY WNLRTRBMVRJNCN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021605

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$CHROMATOGRAPHY: RETENTION_INDEX 1500.033
AC$CHROMATOGRAPHY: RETENTION_TIME 552.809 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-03dj-0900000000-5378ec232b7bc8c84368
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  85 31 31
  86 44 44
  87 16 16
  88 12 12
  89 14 14
  90 2 2
  91 5 5
  92 4 4
  93 7 7
  95 4 4
  97 7 7
  98 6 6
  99 66 66
  100 7 7
  101 24 24
  102 6 6
  103 14 14
  104 2 2
  105 5 5
  107 1 1
  109 4 4
  110 7 7
  111 999 999
  112 70 70
  113 18 18
  114 2 2
  115 23 23
  116 51 51
  117 183 183
  118 20 20
  119 14 14
  120 1 1
  123 1 1
  125 3 3
  126 1 1
  127 2 2
  128 4 4
  129 162 162
  130 47 47
  131 34 34
  132 17 17
  133 71 71
  134 11 11
  135 9 9
  136 1 1
  139 2 2
  140 1 1
  141 380 380
  142 59 59
  143 34 34
  144 5 5
  145 11 11
  146 4 4
  147 408 408
  148 66 66
  149 102 102
  150 14 14
  151 7 7
  154 1 1
  155 7 7
  156 8 8
  157 45 45
  158 13 13
  159 111 111
  160 15 15
  161 5 5
  162 1 1
  163 1 1
  171 6 6
  172 173 173
  173 30 30
  174 9 9
  175 1 1
  183 1 1
  185 138 138
  186 19 19
  187 7 7
  189 1 1
  190 1 1
  191 1 1
  200 16 16
  201 9 9
  202 1 1
  203 4 4
  204 38 38
  205 8 8
  206 3 3
  215 9 9
  216 2 2
  217 42 42
  218 11 11
  219 4 4
  229 1 1
  231 12 12
  232 2 2
  233 1 1
  245 1 1
  247 8 8
  248 2 2
  275 97 97
  276 24 24
  277 10 10
  278 1 1
//